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**100**, 500, 1000, all papers per page. Sort by:**last publication date**, older publication date, last update date.- 1. phys. stat. sol. (b)
**245**, 1298-1314 (2008) , “EPR identification of intrinsic defects in SiC”, J. Isoya, T. Umeda, N. Mizuochi, N. T. Son, E. Janzen, T. OhshimaThe structure determination of intrinsic defects in 4H-SiC, 6H-SiC, and 3C-SiC by means of EPR is based on measuring the angular dependence of the^{29}Si/^{13}C hyperfine (HF) satellite lines, from which spin densities, sp-hybrid ratio, and p-orbital direction can be determined over... (Read more)Si SiC diamond| EPR Theory electron-irradiation thermal-meas./anneal-exp.| +1 -1 0(neutral) 1.0eV~ 13C 29Si C1h C3v Carbon Csi D2d EI5/6 HEI1 HEI9/10 P6/7 Silicon T1 Td Tv2a V1/2/3 Vc Vsi antisite dangling-bond mono(=1) motional-effect n-type p-type pair(=2) quartet semi-insulating spin-relaxation triplet vacancy .inp files: SiC/Baranov/Baranov_g.inp SiC/EI5_C1h/5.inp SiC/EI5_C3v/5.inp SiC/EI6_RT/6.inp SiC/HEI10/HEI10a.inp SiC/HEI10/HEI10b.inp SiC/HEI1_C1h/1.inp SiC/HEI9/HEI9a.inp SiC/HEI9/HEI9b.inp SiC/SI5_C1h/4.inp SiC/Ky2/Ky2.inp SiC/Tv2a/Main.INP SiC/Vsi-_II_4H/Main.INP SiC/Vsi-_II_6H/Main.INP SiC/Vsi-_I_4H/Main.INP SiC/Vsi-_I_6H/Main.INP | last update: Takahide Umeda - 2. Phys. Rev. B
**75**, 245202 (2007) , “Identification of positively charged carbon antisite-vacancy pairs in 4*H*-SiC”, T. Umeda, J. Ishoya, T. Ohshima, N. Morishita, H. Itoh, and A. GaliAn antisite-vacancy pair and a monovacancy are a set of fundamental stable and/or metastable defects in compound semiconductors. Theory predicted that carbon antisite-vacancy pairs would be much more stable in*p*-type SiC than silicon vacancies and that they would be a common defect. However,... (Read more) - 3. Phys. Rev. B
**75**, 195208 (2007) , “Supercell and cluster density functional calculations of the thermal stability of the divacancy in germanium”, C. Janke, R. Jones, S. Öberg, and P. R. BriddonLarge vacancy clusters, or voids, formed during crystal growth have been reported in Ge. The divacancy is a precursor to such clusters, and is believed to be stable up to 150 or 180 °C. It is also believed to form in Ge irradiated at room temperature where single vacancies are mobile. Density... (Read more) - 4. Phys. Rev. B
**75**, 193409 (2007) , “Magnetic properties of vacancies in a graphitic boron nitride sheet by first-principles pseudopotential calculations”, M. S. Si and D. S. XueWe use*ab initio*methods to calculate the magnetic properties of vacancies in a graphitic boron nitride sheet (*g*-BN). By applying a full spin-polarized description to the system, we demonstrate that the nitrogen vacancy (*V*_{N}) or the boron vacancy (*V*_{B})... (Read more) - 5. Phys. Rev. B
**75**, 144404 (2007) , “Ferromagnetism in Fe-doped ZnO nanocrystals: Experiment and theory”, Debjani Karmakar, S. K. Mandal, R. M. Kadam, P. L. Paulose, A. K. Rajarajan, T. K. Nath, A. K. Das, I. Dasgupta, and G. P. DasFe-doped ZnO nanocrystals are successfully synthesized and structurally characterized by using x-ray diffraction and transmission electron microscopy. Magnetization measurements on the same system reveal a ferromagnetic to paramagnetic transition temperature above 450 K with a low-temperature... (Read more) - 6. Phys. Rev. B
**75**, 144103 (2007) , “Multiscale modeling of point defects in Si-Ge(001) quantum wells”, B. Yang and V. K. TewaryA computationally efficient hybrid Green's function (GF) technique is developed for multiscale modeling of point defects in a trilayer lattice system that links seamlessly the length scales from lattice (subnanometers) to continuum (bulk). The model accounts for the discrete structure of the lattice... (Read more) - 7. Phys. Rev. B
**75**, 144102 (2007) , “Theoretical investigation of nitrogen substitution in cubic zirconia”, Thomas BredowNitrogen substitution of oxygen ions in cubic zirconia was studied theoretically at density functional level. Nitrogen contents of 12.5 and 3.1% were studied with Zr_{8}O_{16−m}N_{2}and Zr_{32}O_{64−m}N_{2}supercells. For... (Read more) - 8. Phys. Rev. B
**75**, 134106 (2007) , “Exact linear response of reacting thermal defects driven by creation processes”, C. P. FlynnThe exact, linear response at steady state is calculated for reacting, but otherwise noninteracting, thermal defects driven by defect creation processes. The theory applies to vacancies and interstitials in the bulk, or to adatoms and advacancies on surface terraces. A wide variety of possible... (Read more) - 9. Phys. Rev. B
**75**, 115418 (2007) , “Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study”, Oleg V. Yazyev, Ivano Tavernelli, Ursula Rothlisberger, and Lothar HelmUnderstanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first-principles molecular dynamics, we perform a systematic study of the nonequilibrium processes of radiation damage in... (Read more) - 10. Phys. Rev. B
**75**, 115206 (2007) , “Local-density-functional calculations of the vacancy-oxygen center in Ge”, A. Carvalho, R. Jones, J. Coutinho, V. J. B. Torres, S. Öberg, J. M. Campanera Alsina, M. Shaw, and P. R. BriddonWe carry out a comprehensive density-functional study of the vacancy-oxygen (VO) center in germanium using large H-terminated Ge clusters. The importance of a nonlinear core correction to account for the involvement of the 3*d*electrons in Ge-O bonds is discussed. We calculate the electrical... (Read more) - 11. Phys. Rev. B
**75**, 115205 (2007) , “Stability of*I*_{3}complexes in III-V compound semiconductors by tight-binding molecular dynamics”, G. Zollo and F. GalaIntrinsic interstitials in GaAs are known to have a large formation energy that makes their concentration almost negligible in as-grown materials. However, interstitials must be explicitly considered in implanted GaAs where collision cascades, induced by the energetic ions, produce a large amount of... (Read more) - 12. Phys. Rev. B
**75**, 045211 (2007) , “*Ab initio*supercell calculations on aluminum-related defects in SiC”, A. Gali, T. Hornos, N. T. Son, E. Janzén, and W. J. Choyke*Ab initio*supercell calculations of the binding energies predict complex formation between aluminum and carbon interstitials in SiC. In high-energy implanted SiC aluminum acceptor can form very stable complexes with two carbon interstitials. We also show that carbon vacancy can be attached to... (Read more) - 13. Phys. Rev. B
**75**, 035211 (2007) , “Self- and foreign-atom diffusion in semiconductor isotope heterostructures. II. Experimental results for silicon”, H. Bracht, H. H. Silvestri, I. D. Sharp, and E. E. HallerWe report the diffusion of boron, arsenic, and phosphorus in silicon isotope multilayer structures at temperatures between 850 °C and 1100 °C. The diffusion of all dopants and self-atoms at a given temperature is modeled with the same setting of all native-point-defect-related parameters.... (Read more) - 14. Phys. Rev. B
**75**, 014111 (2007) , “Effects of vacancies on the properties of disordered ferroelectrics: A first-principles study”, L. Bellaiche, Jorge Íñiguez, Eric Cockayne, and B. P. BurtonA first-principles-based model is developed to investigate the influence of lead vacancies on the properties of the disordered Pb(Sc_{1/2}Nb_{1/2})O_{3}(PSN) ferroelectric. Lead vacancies generate large, inhomogeneous, electric fields that reduce barriers between energy... (Read more) - 15. Phys. Rev. B
**75**, 014102 (2007) , “First-principles study of vacancy formation in hydroxyapatite”, Katsuyuki Matsunaga and Akihide KuwabaraFirst-principles plane-wave calculations were performed for hydroxyapatite (HAp) in order to investigate the electronic structure and vacancy formation mechanisms. The HAp unit cell contains PO_{4}tetrahedra and OH groups formed by covalent P-O and H-O bonds. Ca ions play a role for... (Read more) - 16. Phys. Rev. Lett.
**98**, 196802 (2007) , “Origin of Charge Density at LaAlO_{3}on SrTiO_{3}Heterointerfaces: Possibility of Intrinsic Doping”, Wolter Siemons, Gertjan Koster, Hideki Yamamoto, Walter A. Harrison, Gerald Lucovsky, Theodore H. Geballe, Dave H. A. Blank, and Malcolm R. BeasleyAs discovered by Ohtomo and Hwang, a large sheet charge density with high mobility exists at the interface between SrTiO_{3}and LaAlO_{3}. Based on transport, spectroscopic, and oxygen-annealing experiments, we conclude that extrinsic defects in the form of oxygen vacancies... (Read more) - 17. Phys. Rev. Lett.
**98**, 115503 (2007) , “Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient SrTiO_{3}: LDA+*U*Study”, Do Duc Cuong, Bora Lee, Kyeong Mi Choi, Hyo-Shin Ahn, Seungwu Han, and Jaichan LeeWe find, using a local density approximation +Hubbard*U*method, that oxygen vacancies tend to cluster in a linear way in SrTiO_{3}, a prototypical perovskite oxide, accompanied by strong electron localization at the 3*d*state of the nearby Ti transition metal ion. The vacancy... (Read more) - 18. Phys. Rev. Lett.
**98**, 045501 (2007) , “Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides”, Stephan Lany and Alex ZungerExisting defect models for In_{2}O_{3}and ZnO are inconclusive about the origin of conductivity, nonstoichiometry, and coloration. We apply systematic corrections to first-principles calculated formation energies Δ*H*, and validate our theoretical defect model against... (Read more) - 19. Appl. Phys. Lett.
**89**, 262904 (2006) , “Oxygen vacancy in monoclinic HfO_{2}: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments”, Peter Broqvist and Alfredo PasquarelloThe authors calculate energy levels associated with the oxygen vacancy in monoclinic HfO_{2}using a hybrid density functional which accurately reproduces the experimental band gap. The most stable charge states are obtained for varying Fermi level in the HfO_{2}band gap. To compare... (Read more) - 20. Appl. Phys. Lett.
**89**, 202904 (2006) , “Effects of O vacancies and C doping on dielectric properties of ZrO_{2}: A first-principles study”, Gargi Dutta, K. P. S. S. Hembram, G. Mohan Rao, and Umesh V. WaghmareThe authors determine electronic properties, structural stability, and dielectric response of zirconia (ZrO_{2}) with oxygen vacancies (O vacancies) and carbon doping (C doping) using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis.... (Read more) - 21. Appl. Phys. Lett.
**89**, 152904 (2006) , “First principles calculations of oxygen vacancy passivation by fluorine in hafnium oxide”, Wei Chen, Qing-Qing Sun, Shi-Jin Ding, David Wei Zhang, and Li-Kang WangThe fluorine incorporation into HfO_{2}with oxygen vacancies has been investigated using first principles calculations. The authors show that atomic fluorine can efficiently passivate the neutral oxygen vacancy with excess energies of 4.98 and 4.39 eV for threefold- and... (Read more) - 22. Appl. Phys. Lett.
**89**, 142914 (2006) , “Defect passivation in HfO_{2}gate oxide by fluorine”, K. Tse and J. RobertsonThe authors have calculated that fluorine substituting for oxygen gives no gap states in HfO_{2}. This accounts for the good passivation of oxygen vacancies by F seen experimentally. Bonding arguments are used to account for why F may be the most effective passivant in ionic oxides such as... (Read more) - 23. Appl. Phys. Lett.
**89**, 082908 (2006) , “Negative oxygen vacancies in HfO_{2}as charge traps in high-*k*stacks”, J. L. Gavartin, D. Muñoz Ramo, A. L. Shluger, G. Bersuker, and B. H. LeeThe optical excitation and thermal ionization energies of oxygen vacancies in*m*-HfO_{2}are calculated using a non-local density functional theory with atomic basis sets and periodic supercell. The thermal ionization energies of negatively charged*V*^{–}and... (Read more) - 24. Appl. Phys. Lett.
**89**, 053511 (2006) , “Density functional theory study of deep traps in silicon nitride memories”, Max Petersen and Yakov RoizinUsing density functional theory, the interaction of hydrogen with a nitrogen vacancy in -Si_{3}N_{4}is investigated. A single H atom was found to be energetically favorable over non- and doubly protonated vacancies. The traps composed of excess silicon and hydrogen have negative... (Read more) - 25. Appl. Phys. Lett.
**88**, 253504 (2006) , “Single silicon vacancy-oxygen complex defect and variable retention time phenomenon in dynamic random access memories”, T. Umeda, K. Okonogi, K. Ohyu, S. Tsukada, K. Hamada, S. Fujieda, and Y. MochizukiThe variable retention time phenomenon has recently been highlighted as an important issue in dynamic random access memory (DRAM) technology. Based on electrically detected magnetic resonance and simulation studies, we suggest that a single Si vacancy-oxygen complex defect is responsible for this... (Read more) - 26. Appl. Phys. Lett.
**88**, 201918 (2006) , “Diffusion of zinc vacancies and interstitials in zinc oxide”, Paul Erhart and Karsten AlbeThe self-diffusion coefficient of zinc in ZnO is derived as a function of the chemical potential and Fermi level from first-principles calculations. Density functional calculations in combination with the climbing image-nudged elastic band method are used in order to determine migration barriers for... (Read more) - 27. Appl. Phys. Lett.
**88**, 182903 (2006) , “Effects of Al addition on the native defects in hafnia”, Q. Li, K. M. Koo, W. M. Lau, P. F. Lee, J. Y. Dai, Z. F. Hou, X. G. GongTwo occupied native defect bands are experimentally detected in pure HfO_{2}. The density of states of band one in the middle of the band gap reduces drastically with the Al addition, while that of band two slightly above the valence-band maximum remains rather unaffected. We attribute the... (Read more) - 28. Appl. Phys. Lett.
**88**, 162107 (2006) , “Physical origin of threshold voltage problems in polycrystalline silicon/HfO_{2}gate stacks”, Dae Yeon Kim, Joongoo Kang, and K. J. ChangBased on theoretical calculations, we find that at*p*+ polycrystalline silicon (poly-Si)/HfO_{2}gates, Si interstitials are easily migrated from the electrode, forming Hf–Si bonds with a charge transfer to the electrode, and the resulting interface dipole raises the Fermi level... (Read more) - 29. Appl. Phys. Lett.
**88**, 091919 (2006) , “Calculation of deep carrier traps in a divacancy in germanium crystals”, J. Coutinho, V. J. B. Torres, R. Jones, A. Carvalho, S. berg, P. R. BriddonWe present an*ab initio*density functional study on the electronic structure and electrical properties of divacancies in Ge. Although suffering essentially different Jahn-Teller distortions when compared to the analogous defect in Si, the relative location of the electrical levels in the gap... (Read more) - 30. J. Appl. Phys.
**100**, 113513 (2006) , “Theoretical study of nitrogen-doping effects on void formation processes in silicon crystal growth”, Hiroyuki Kageshima, Akihito Taguchi, and Kazumi WadaNitrogen-doping effects in silicon crystal growth have been theoretically studied using thermodynamical simulation based on first-principles calculation results. The results show that the densities of various complexes are determined in the balance between the enthalpy effects and the entropy... (Read more) - 31. J. Appl. Phys.
**99**, 113506 (2006) , “Theoretical properties of the N vacancy in*p*-type GaN(Mg,H) at elevated temperatures”, S. M. Myers, A. F. Wright, M. Sanati, and S. K. EstreicherThe elevated-temperature properties of the N vacancy in Mg-doped,*p*-type GaN containing H were modeled using atomic-configuration energies and phonon densities of states obtained with density-functional theory. This study encompassed both equilibrium thermodynamics and the rates of diffusion... (Read more) - 32. J. Appl. Phys.
**99**, 044105 (2006) , “Passivation of oxygen vacancy states in HfO_{2}by nitrogen”, K. Xiong, J. Robertson, and S. J. ClarkNitrogen is known to reduce leakage currents and charge trapping in high-dielectric-constant gate oxides such as HfO_{2}. We show that this occurs because nitrogen, substituting for oxygen atoms next to oxygen vacancy sites, repels the occupied gap states due to the neutral and positively... (Read more) - 33. Phys. Rev. B
**74**, 245420 (2006) , “Energetics, structure, and long-range interaction of vacancy-type defects in carbon nanotubes: Atomistic simulations”, J. Kotakoski, A. V. Krasheninnikov,, and K. NordlundThe presence of vacancy clusters in carbon nanotubes has been assumed to explain the formation of carbon peapods and the difference between the experimentally measured and theoretical fracture strength of nanotubes. We use atomistic simulations at various levels of theory to study the... (Read more) - 34. Phys. Rev. B
**74**, 245411 (2006) , “Vacancy defects and the formation of local haeckelite structures in graphene from tight-binding molecular dynamics”, Gun-Do Lee, C. Z. Wang, Euijoon Yoon, Nong-Moon Hwang, and K. M. HoThe dynamics of multivacancy defects in a graphene layer is investigated by tight-binding molecular dynamics simulations and by first principles calculation. The simulations show that four single vacancies in the graphene layer first coalesce into two double vacancies, each consisting of a... (Read more) - 35. Phys. Rev. B
**74**, 235209 (2006) , “Comparison of two methods for circumventing the Coulomb divergence in supercell calculations for charged point defects”, A. F. Wright and N. A. ModineDensity-functional-theory calculations were performed for the unrelaxed +2 Si vacancy and +2 self-interstitial utilizing periodic boundary conditions and two different methods—the uniform background charge method and the local moment counter charge method—for circumventing the divergence... (Read more) - 36. Phys. Rev. B
**74**, 235208 (2006) , “Theoretical study of the magnetism of Mn-doped ZnO with and without defects”, D. Iuan, B. Sanyal, and O. ErikssonWe calculate the exchange interaction parameters of a classical Heisenberg Hamiltonian for Mn-doped ZnO (Mn concentration between 5% and 20%) by an*ab initio*Korringa-Kohn-Rostoker coherent-potential-approximation method in the framework of density functional theory. A weak antiferromagnetic... (Read more) - 37. Phys. Rev. B
**74**, 235207 (2006) , “Vacancy-enhanced ferromagnetism in Fe-doped rutile TiO_{2}”, Jun Chen, Paul Rulis, Lizhi Ouyang, S. Satpathy, and W. Y. ChingBased on a series of supercell density functional calculations of Fe-doped TiO_{2}both with and without O vacancy (*V*_{O}), we show that*V*_{O}plays an important role in determining the magnetic properties of the dilute magnetic semiconductors (DMS). Without... (Read more) - 38. Phys. Rev. B
**74**, 214109 (2006) , “Inversion of defect interactions due to ordering in Sr_{1−3x/2}La_{x}TiO_{3}perovskites: An atomistic simulation study”, B. S. Thomas, N. A. Marks, and Peter HarrowellSr_{1−3x/2}La_{x}TiO_{3}perovskites exhibit large variations in radiation resistance and*A*-site vacancy ordering, depending on*x*and thermal history. In this study we use a combination of*ab initio*and classical simulation techniques... (Read more) - 39. Phys. Rev. B
**74**, 205208 (2006) , “Formation energies, binding energies, structure, and electronic transitions of Si divacancies studied by density functional calculations”, R. R. Wixom and A. F. WrightAtomic configurations, formation energies, electronic transition energies, and binding energies of the silicon divacancy in the +1, 0, −1, and −2 charge states were obtained from density functional theory calculations. The calculations were performed using the local density approximation... (Read more) - 40. Phys. Rev. B
**74**, 205207 (2006) , “Charge-dependent migration pathways for the Ga vacancy in GaAs”, Fedwa El-Mellouhi, Norm, and MousseauUsing a combination of the local-basis*ab initio*program SIESTA and the activation-relaxation technique we study the diffusion mechanisms of the gallium vacancy in GaAs. Vacancies are found to diffuse to the second neighbor using two different mechanisms, as well as to the first and fourth... (Read more) - 41. Phys. Rev. B
**74**, 193405 (2006) , “Role of charge in destabilizing AlH_{4}and BH_{4}complex anions for hydrogen storage applications:*Ab initio*density functional calculations”, A. J. Du, Sean C. Smith, and G. Q. LuNaAlH_{4}and LiBH_{4}are potential candidate materials for mobile hydrogen storage applications, yet they have the drawback of being highly stable and desorbing hydrogen only at elevated temperatures. In this letter,*ab initio*density functional theory calculations reveal... (Read more) - 42. Phys. Rev. B
**74**, 184117 (2006) , “*Ab initio*thermodynamic properties of point defects and O-vacancy diffusion in Mg spinels”, Zbigniew odziana and Jacek PiechotaWe report*ab initio*plane wave density functional theory studies of thermodynamic properties of isolated cation substitutions and oxygen vacancies in magnesium spinel, MgAl_{2}O_{4}. The formation enthalpy of Ca, Cu, and Zn substitutions of Mg cation indicate that transition... (Read more) - 43. Phys. Rev. B
**74**, 174407 (2006) , “Superexchange in dilute magnetic dielectrics: Application to (Ti,Co)O_{2}”, K. Kikoin and V. FleurovWe extend the model of ferromagnetic superexchange in dilute magnetic semiconductors to the ferromagnetically ordered highly insulating compounds (dilute magnetic dielectrics). The intrinsic ferromagnetism without free carriers is observed in oxygen-deficient films of anatase TiO_{2}doped... (Read more) - 44. Phys. Rev. B
**74**, 174101 (2006) , “First-principles study of the intrinsic defects in PbFCl”, Bo Liu, Zeming Qi, and Chaoshu ShiFirst-principles pseudopotential calculations have been performed to investigate intrinsic defects including vacancies, interstitials, antisite defects, as well as Schottky and Frenkel defects in PbFCl crystals. For the isolated vacancies and interstitials, their formation energies are critically... (Read more) - 45. Phys. Rev. B
**74**, 165404 (2006) , “Density functional study of gold atoms and clusters on a graphite (0001) surface with defects”, Jaakko Akola and Hannu HäkkinenAdsorption of gold atoms and clusters (*N*=6) on a graphite (0001) surface with defects has been studied using density functional theory. In addition to perfect graphite (0001), three types of surface defects have been considered: a surface vacancy (hole), a pyridinelike defect comprising three... (Read more) - 46. Phys. Rev. B
**74**, 165116 (2006) , “Density-functional-theory calculations for the silicon vacancy”, A. F. WrightThe atomic configurations and formation energies of a silicon vacancy in the +2, +1, 0, −1, and −2 charge states have been computed using density-functional theory with norm-conserving pseudopotentials and a plane wave basis. Calculations were performed in simple cubic supercells using... (Read more) - 47. Phys. Rev. B
**74**, 153403 (2006) , “Doping and the unique role of vacancies in promoting the magnetic ground state in carbon nanotubes and C_{60}polymers”, Antonis N. Andriotis, R. Michael Sheetz, and Madhu MenonThe role of various types of defects in establishing the magnetic properties of the C_{60}-based polymers and the single-wall carbon nanotubes is investigated. Comparing the role of carbon vacancies, and that of substitutional impurity atoms*X*(*X*=N, B, O, Si, P, and S) in... (Read more) - 48. Phys. Rev. B
**74**, 125203 (2006) , “Density functional theory of structural transformations of oxygen-deficient centers in amorphous silica during hole trapping: Structure and formation mechanism of the*E*gamma^{[prime]}" align="middle"> center”, T. Uchino and T. YokoWe investigate the hole trapping process of a neutral oxygen vacancy in amorphous silicon dioxide (*a*-SiO_{2}) using cluster calculations based on the density functional theory (DFT) method. We show that trapping a hole at a neutral oxygen vacancy leads to the formation of several... (Read more) - 49. Phys. Rev. B
**74**, 104303 (2006) , “Nitrogen-vacancy center in diamond: Model of the electronic structure and associated dynamics”, N. B. Manson, J. P. Harrison, and M. J. SellarsSymmetry considerations are used in presenting a model of the electronic structure and the associated dynamics of the nitrogen-vacancy center in diamond. The model accounts for the occurrence of optically induced spin polarization, for the change of emission level with spin polarization and for new... (Read more) - 50. Phys. Rev. B
**74**, 045217 (2006) , “Vacancy clustering and diffusion in silicon: Kinetic lattice Monte Carlo simulations”, Benjamin P. Haley, Keith M. Beardmore, and Niels Grønbech-JensenDiffusion and clustering of lattice vacancies in silicon as a function of temperature, concentration, and interaction range are investigated by kinetic lattice Monte Carlo simulations. It is found that higher temperatures lead to larger clusters with shorter lifetimes on average, which grow by... (Read more) - 51. Phys. Rev. B
**73**, 235213 (2006) , “Donor-vacancy complexes in Ge: Cluster and supercell calculations”, J. Coutinho, S. Öberg, V. J. B. Torres, M. Barroso, R. Jones, and P. R. BriddonWe present a comprehensive spin-density functional modeling study of the structural and electronic properties of donor-vacancy complexes (P*V*, As*V*, Sb*V*, and Bi*V*) in Ge crystals. Special attention is paid to spurious results which are related to the choice of the boundary... (Read more) - 52. Phys. Rev. B
**73**, 205203 (2006) , “First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects”, Paul Erhart, Karsten Albe, and Andreas KleinDensity-functional theory (DFT) calculations of intrinsic point defect properties in zinc oxide were performed in order to remedy the influence of finite-size effects and the improper description of the band structure. The generalized gradient approximation (GGA) with empirical self-interaction... (Read more) - 53. Phys. Rev. B
**73**, 195206 (2006) , “Relaxations and bonding mechanism in Hg_{1–x}Cd_{x}Te with mercury vacancy defect: First-principles study”, L. Z. Sun, Xiaoshuang Chen, Y. L. Sun, X. H. Zhou, Zh. J. Quan, He Duan, and Wei LuThe structural and electronic properties of the mercury vacancy defect in Hg_{1–x}Cd_{x}Te have been studied by combining the full-potential linear augmented plane wave and plane-wave pseudopotential method base on the density functional theory. Structural... (Read more) - 54. Phys. Rev. B
**73**, 193203 (2006) , “Theoretical study of the phosphorus vacancy in ZnGeP_{2}”, Xiaoshu Jiang, M. S. Miao, and Walter R. L. LambrechtFirst-principles calculations are presented for the phosphorus vacancy*V*_{P}in ZnGeP_{2}, using full-potential linearized muffin-tin orbital supercell local density functional theory calculations. We find the*V*_{P}to have a high energy of formation compared to... (Read more) - 55. Phys. Rev. B
**73**, 193202 (2006) , “First-principles study of point defects in rutile TiO_{2–x}”, Eunae Cho, Seungwu Han, Hyo-Shin Ahn, Kwang-Ryeol Lee, Seong Keun Kim, and Cheol Seong HwangWe report our first-principles results on point defects in TiO_{2}in the rutile phase. Both the oxygen vacancy and titanium interstitial are considered. The size effect of the supercell has been examined and the localized state associated with the oxygen vacancy turns out to be sensitive to... (Read more) - 56. Phys. Rev. B
**73**, 184105 (2006) , “Iron-oxygen vacancy defect association in polycrystalline iron-modified PbZrO_{3}antiferroelectrics: Multifrequency electron paramagnetic resonance and Newman superposition model analysis”, Hrvoje Metri, Rüdiger-A. Eichel, Klaus-Peter Dinse, Andrew Ozarowski, Johan van Tol, Louis Claude Brunel, Hans Kungl, Michael J. Hoffmann, Kristin A. Schönau, Michael Knapp, and Hartmut FuessBy utilizing multifrequency electron paramagnetic resonance (EPR) spectroscopy, the iron functional center in Fe^{3+}-modified polycrystalline lead zirconate (PbZrO_{3}) was studied. The single phase polycrystalline sample remained orthorhombic and antiferroelectric down to 20 K as... (Read more) - 57. Phys. Rev. Lett.
**97**, 226401 (2006) , “Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)”, Magnus Hedström, Arno Schindlmayr, Günther Schwarz, and Matthias SchefflerWe propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability is demonstrated for anion vacancies at... (Read more) - 58. Phys. Rev. Lett.
**97**, 135901 (2006) , “Vacancy-Assisted Diffusion in Silicon: A Three-Temperature-Regime Model”, Damien Caliste and Pascal PochetIn this Letter we report kinetic lattice Monte Carlo simulations of vacancy-assisted diffusion in silicon. We show that the observed temperature dependence for vacancy migration energy is explained by the existence of three diffusion regimes for divacancies. This characteristic has been rationalized... (Read more) - 59. Phys. Rev. Lett.
**97**, 066101 (2006) , “Structure and Interconversion of Oxygen-Vacancy-Related Defects on Amorphous Silica”, Chin-Lung Kuo and Gyeong S. HwangAtomic structure and structural stability of neutral oxygen vacancies on amorphous silica are investigated using combined Monte Carlo and density functional calculations. We find that, unlike their bulk counterparts, the Si-Si dimer configuration of surface oxygen vacancies is likely to be unstable... (Read more) - 60. Phys. Rev. Lett.
**96**, 55501 (2006) , “Divacancy in 4H-SiC”, N. T. Son, P. Carlsson, J. ul Hassan, E. Janz?n, T. Umeda, J. Isoya, A. Gali, M. Bockstedte, N. Morishita, T. Ohshima, H. ItohElectron paramagnetic resonance and*ab initio*supercell calculations suggest that the*P*6/*P*7 centers, which were previously assigned to the photoexcited triplet states of the carbon vacancy-antisite pairs in the double positive charge state, are related to the triplet ground... (Read more) - 61. Phys. Rev. Lett.
**96**, 145501 (2006) , “Identification of the Carbon Antisite-Vacancy Pair in 4*H*-SiC”, T. Umeda, N. T. Son, J. Isoya, E. Janzn, T. Ohshima, N. Morishita, H. Itoh, A. Gali, M. BockstedteThe metastability of vacancies was theoretically predicted for several compound semiconductors alongside their transformation into the antisite-vacancy pair counterpart; however, no experiment to date has unambiguously confirmed the existence of antisite-vacancy pairs. Using electron paramagnetic resonance and first principles calculations we identify the*S*I5 center as the carbon antisite-vacancy pair in the negative charge state (C) in 4_{Si}V_{C}^{-}*H*-SiC. We suggest that this defect is a strong carrier-compensating center in*n*-type or high-purity semi-insulating SiC. (Read more)SiC| ENDOR EPR Theory electron-irradiation optical-spectroscopy thermal-meas./anneal-exp.| -1 -2 1.0eV~ 13C 29Si C1h C3v Carbon Csi EI5/6 HEI1 HEI5/6 Nitrogen P6/7 SI5 Silicon Vc antisite bistable/metastable dangling-bond n-type pair(=2) semi-insulating vacancy .inp files: SiC/SI5_C1h SiC/SI5_80K SiC/SI5_100K | last update: Takashi Fukushima - 62. Appl. Phys. Lett.
**87**, 062105 (2005) , “Negative-*U*property of oxygen vacancy in cubic HfO_{2}”, Y. P. Feng, A. T. L. Lim, M. F. LiOxygen vacancy in cubic HfO_{2}was investigated using first-principles calculation based on density functional theory and generalized gradient approximation. Five different charge states (*V*^{++},*V*^{+},*V*^{0},*V*^{–}, and... (Read more) - 63. Appl. Phys. Lett.
**86**, 143507 (2005) , “First-principles studies of the intrinsic effect of nitrogen atoms on reduction in gate leakage current through Hf-based high-*k*dielectrics”, N. Umezawa, K. Shiraishi, T. Ohno, H. Watanabe, T. Chikyow, K. Torii, K. Yamabe, K. Yamada, H. Kitajima, T. ArikadoThe atomistic effects of N atoms on the leakage current through HfO_{2}high-*k*gate dielectrics have been studied from first-principles calculations within the framework of a generalized gradient approximation (GGA). It has been found that the intrinsic effects of N atoms drastically... (Read more) - 64. J. Appl. Phys.
**97**, 053704 (2005) , “The role of nitrogen-related defects in high-*k*dielectric oxides: Density-functional studies”, J. L. Gavartin, A. L. Shluger, A. S. Foster, G. I. BersukerUsing*ab initio*density-functional total energy and molecular-dynamics simulations, we study the effects of various forms of nitrogen postdeposition anneal (PDA) on the electric properties of hafnia in the context of its application as a gate dielectric in field-effect transistors. We... (Read more) - 65. Phys. Rev. B
**72**, 045219 (2005) , “Fluorine in Si: Native-defect complexes and the supression of impurity diffusion”, Giorgia M. Lopez, Vincenzo Fiorentini, Giuliana Impellizzeri, Salvatore Mirabella, Enrico NapolitaniThe transient enhanced diffusion of acceptor impurities severely affects the realization of ultrahigh doping regions in miniaturized Si-based devices. Fluorine codoping has been found to suppress this transient diffusion, but the mechanism underlying this effect is not understood. It has been proposed that fluorine-impurity or fluorineâ€“native-defect interactions may be responsible. Here we clarify this mechanism combining first-principles theoretical studies of fluorine in Si and purposely designed experiments on Si structures containing boron and fluorine. The central interaction mechanism is the preferential binding of fluorine to Si-vacancy dangling bonds and the consequent formation of vacancy-fluorine complexes. The latter effectively act as traps for the excess self-interstitials that would normally cause boron transient enhanced diffusion. Instead, fluorine-boron interactions are marginal and do not play any significant role. Our results are also consistent with other observations such as native-defect trapping and bubble formation. (Read more) - 66. Phys. Rev. B
**71**, 193204 (2005) , “Angular correlation of annihilation radiation associated with vacancy defects in electron-irradiated 6*H*-SiC”, A. Kawasuso, T. Chiba, T. HiguchiElectron-positron momentum distributions associated with vacancy defects in 6*H*-SiC after irradiation with 2-MeV electrons and annealing at 1000 °C have been studied using angular correlation of annihilation radiation measurements. It was confirmed that the above vacancy defects have... (Read more) - 67. Phys. Rev. B
**71**, 193202 (2005) , “EPR and theoretical studies of negatively charged carbon vacancy in 4*H*-SiC”, T. Umeda, Y. Ishitsuka, J. Isoya, N. T. Son, E. Janz?n, N. Morishita, T. Ohshima, H. Itoh, A. GaliCarbon vacancies (V_{C}) are typical intrinsic defects in silicon carbides (SiC) and so far have been observed only in the form of positively charged states in*p*-type or semi-insulating SiC. Here, we present electron-paramagnetic-resonance (EPR) and photoinduced EPR (photo-EPR)... (Read more) - 68. Phys. Rev. B
**71**, 125202 (2005) , “Positively charged carbon vacancy in three inequivalent lattice sites of 6*H*-SiC: Combined EPR and density functional theory study”, V. Ya. Bratus', T. T. Petrenko, S. M. Okulov, and T. L. PetrenkoThe*K**y*1,*K**y*2, and*K**y*3 centers are the dominant defects produced in the electron-irradiated*p*-type 6*H*-SiC crystals. The electron paramagnetic resonance study of these defects has been performed in the temperature range of 4.2–300 K at... (Read more) - 69. Phys. Rev. B
**71**, 035213 (2005) , “Possibility for the electrical activation of the carbon antisite by hydrogen in SiC”, A. Gali, P. Deák, N. T. Son, and E. JanzénCalculations predict the carbon antisite to be the most abundant intrinsic defect in silicon carbide in a wide range of doping. The isolated carbon antisite is, however, optically and electronically inactive, therefore, difficult to observe by usual experimental techniques. However, C_{Si}... (Read more) - 70. Phys. Rev. B
**70**, 245204 (2004) , “Silicon vacancy annealing and*D*_{I}luminescence in 6*H*-SiC”, M. V. B. Pinheiro, E. Rauls, U. Gerstmann, S. Greulich-Weber, H. Overhof, and J.-M. SpaethCombining electron paramagnetic resonance measurements with*ab initio*calculations, we identify the*V*_{C}C_{Si}(Si_{C}C_{Si}) complex as a second annealing product of the silicon vacancy via an analysis of resolved carbon hyperfine interactions and of... (Read more) - 71. Phys. Rev. B
**70**, 235212 (2004) , “EPR and theoretical studies of positively charged carbon vacancy in 4*H*-SiC”, T. Umeda, J. Isoya, N. Morishita, T. Ohshima, T. Kamiya, A. Gali, P. De?k, N. T. Son, E. Janz?nThe carbon vacancy is a dominant defect in 4*H*-SiC, and the "EI5" electron-paramagnetic-resonance (EPR) spectrum originates from positively charged carbon vacancies (*V*_{C}^{+}) at quasicubic sites. The observed state for EI5, however, has been attributed to a... (Read more) - 72. Phys. Rev. B
**70**, 201204(R) (2004) , “Annealing of vacancy-related defects in semi-insulating SiC”, U. Gerstmann, E. Rauls, and H. OverhofThe annealing of*P*6/*P*7 centers (V_{C}C_{Si}pairs) in the presence of carbon vacancies in high concentrations typical for semi-insulating (SI) silicon carbide (SiC) is studied theoretically. The calculated hyperfine parameters support the suggestion of a negatively... (Read more) - 73. Phys. Rev. B
**70**, 195344 (2004) , “*Ab initio*study of structural and electronic properties of planar defects in Si and SiC”, C. Raffy, J. Furthmüller, J.-M. Wagner, and F. BechstedtWe present*ab initio*calculations for internal interfaces in Si and SiC. Density-functional calculations within the local-density approximation and the pseudopotential-plane-wave approach are performed to understand the effect of such two-dimensional defects on the electronic properties. We... (Read more) - 74. Phys. Rev. B
**70**, 115203 (2004) , “Different roles of carbon and silicon interstitials in the interstitial-mediated boron diffusion in SiC”, Michel Bockstedte, Alexander Mattausch, and Oleg PankratovThe interstitial and vacancy mediated boron diffusion in silicon carbide is investigated with an*ab initio*method. The boron interstitials in*p*-type and*n*-type materials are found to be far more mobile than the boron-vacancy complexes. A kick-out mechanism and an interstitialcy... (Read more) - 75. Phys. Rev. B
**70**, 085202 (2004) , “Reassignment of phosphorus-related donors in SiC”, E. Rauls, M. V. B. Pinheiro, S. Greulich-Weber, and U. GerstmannCombining efficient density-functional based tight-binding molecular dynamics with*ab initio*calculations, we show that despite higher formation energies the incorporation of phosphorus at the carbon sublattice is favored by kinetic effects during the annealing processes. Based on the... (Read more) - 76. Phys. Rev. B
**69**, 245205 (2004) , “Atomistic study of intrinsic defect migration in 3C-SiC”, Fei Gao, William J. Weber, M. Posselt, and V. BelkoAtomic-scale computer simulations, both molecular dynamics (MD) and the nudged-elastic band methods, have been applied to investigate long-range migration of point defects in cubic SiC (3C-SiC) over the temperature range from 0.36*T*_{m}to 0.95*T*_{m}(melting... (Read more) - 77. Phys. Rev. B
**69**, 235202 (2004) , “*Ab initio*study of the annealing of vacancies and interstitials in cubic SiC: Vacancy-interstitial recombination and aggregation of carbon interstitials”, Michel Bockstedte, Alexander Mattausch, and Oleg PankratovThe annealing kinetics of mobile intrinsic defects in cubic SiC is investigated by an*ab initio*method based on density-functional theory. The interstitial-vacancy recombination, the diffusion of vacancies, and interstitials to defect sinks (e.g., surfaces or dislocations) as well as the... (Read more) - 78. Phys. Rev. B
**69**, 233202 (2004) , “Diffusion of hydrogen in perfect,*p*-type doped, and radiation-damaged 4*H*-SiC”, B. Aradi, P. De?k, A. Gali, N. T. Son, E. Janz?nThe diffusion of interstitial atomic hydrogen in 4*H*-SiC was investigated theoretically, using the local density approximation of density functional theory. We have found that the diffusion barrier in the perfect crystal is 0.6 eV. Comparing this value with the calculated zero point vibration... (Read more) - 79. Phys. Rev. B
**69**, 125203 (2004) , “First-principles studies of the diffusion of B impurities and vacancies in SiC”, R. Rurali, E. Hernández, P. Godignon, J. Rebollo, and P. OrdejónIn this paper we analyze, by means of first-principles electronic structure calculations, the structural, energetic, and diffusive properties of B impurities in SiC as well as of vacancies. We focus our study on (i) determining the equilibrium structures of the impurity in the lattice by means of... (Read more) - 80. Phys. Rev. Lett.
**93**, 245901 (2004) , “*Ab Initio*Calculations to Model Anomalous Fluorine Behavior”, Milan Diebel, Scott T. Dunhammplanted fluorine is observed to behave unusually in silicon, manifesting apparent uphill diffusion and reducing diffusion and enhancing activation of boron. In order to investigate fluorine behavior, we calculate the energy of fluorine defect structures in the framework of density functional theory. In addition to identifying the ground-state configuration and diffusion migration barrier of a single fluorine atom in silicon, a set of energetically favorable fluorine defect structures were found (F). The decoration of vacancies and dangling silicon bonds by fluorine suggests that fluorine accumulates in vacancy-rich regions, which explains the fluorine redistribution behavior reported experimentally. (Read more)_{n}V_{m} - 81. Phys. Rev. B
**68**, 205201 (2003) , “*Ab**initio*study of the migration of intrinsic defects in 3*C*-SiC”, Michel Bockstedte, Alexander Mattausch, and Oleg PankratovThe diffusion of intrinsic defects in 3*C*-SiC is studied using an*ab initio*method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon interstitials, namely the tetrahedrally... (Read more) - 82. Phys. Rev. B
**68**, 155208 (2003) , “Theoretical study of vacancy diffusion and vacancy-assisted clustering of antisites in SiC”, E. Rauls, Th. Frauenheim, A. Gali, P. De?kUsing the self-consistent-charge density-functional-based tight-binding (SCC-DFTB) method, we have investigated the migration of vacancies at high temperatures, taking into account the entropy contribution to the Gibbs free energy. We have found that the energy barrier for sublattice migration of... (Read more) - 83. Phys. Rev. B
**68**, 085202 (2003) , “Physics and chemistry of hydrogen in the vacancies of semiconductors”, Bernadett Szûcs, Adam Gali, Zoltán Hajnal, Peter Deák, and Chris G. Van de WalleHydrogen is well known to cause electrical passivation of lattice vacancies in semiconductors. This effect follows from the chemical passivation of the dangling bonds. Recently it was found that H in the carbon vacancy of SiC forms a three-center bond with two silicon neighbors in the vacancy, and... (Read more) - 84. Phys. Rev. B
**67**, 205202 (2003) , “Formation and annealing of nitrogen-related complexes in SiC”, U. Gerstmann, E. Rauls, Th. Frauenheim, and H. OverhofWe propose a mechanism for the annealing of vacancy-related defects in SiC, based on*ab initio*total energy calculations. Our mechanism is based on the formation and migration of carbon and nitrogen split interstitials resulting in C_{Si}(N_{C})_{n}or... (Read more) - 85. Phys. Rev. B
**67**, 193102 (2003) , “Signature of intrinsic defects in SiC:*Ab initio*calculations of hyperfine tensors”, Michel Bockstedte, Matthias Heid, and Oleg PankratovTo reveal the microscopic origin of the spin-resonance centers in 3C- and 4H-SiC, we perform first-principles calculations of the hyperfine tensors for vacancy-related defects and interstitials. The calculations for the silicon vacancy corroborates the earlier experimental identification. The... (Read more) - 86. Physica B
**340-342**, 15-24 (2003) , “Defects in SiC”, E. Janz?n, I. G. Ivanov, N. T. Son, B. Magnusson, Z. Zolnai, A. Henry, J. P. Bergman, L. Storasta, F. CarlssonRecent results from studies of shallow donors, pseudodonors, and deep level defects in SiC are presented. The selection rules for transitions between the electronic levels of shallow donors in 4H–SiC in the dipole approximation are derived and the ionization energy for the N donor at... (Read more) - 87. Appl. Phys. Lett.
**81**, 1818 (2002) , “Interface structures generated by negative-bias temperature instability in Si/SiO_{2}and Si/SiO_{x}N_{y}interfaces”, J. Ushio, T. Maruizumi, K. Kushida-AbdelghafarWe used a density functional method to investigate the mechanism of negative-bias temperature instability (NBTI) and resultant structural changes of Si/SiO_{2}and Si/SiO_{x}N_{y}interfaces. The reaction energies for the water- and hydrogen-originated... (Read more) - 88. Phys. Rev. B
**65**, 085202 (2002) , “Divacancy in 3*C*- and 4H-SiC: An extremely stable defect”, L. Torpo, T. E. M. Staab, R. M. NieminenUsing first-principles calculations for divacancy defects in 3C- and 4H-SiC, we determine their formation energies and stability, their ionization levels, and relaxed geometries (symmetry point groups) for neutral as well as for charged states. For 4H-SiC all four possible nearest-neighbor divacancy... (Read more) - 89. J. Phys.: Condens. Matter
**13**, 6203-6231 (2001) , “Comprehensive*ab initio*study of properties of monovacancies and antisites in 4H-SiC”, L. Torpo, M. Marlo, T. E. M. Staab, R. M. NieminenWe present results of*ab initio*calculations for the electronic and atomic structures of monovacancies and antisite defects in 4H-SiC in all possible charge states. The calculations make use of a plane-wave pseudopotential method based on density-functional theory and the local spin-density... (Read more) - 90. Phys. Rev. B
**64**, 245212 (2001) , “Structure of the silicon vacancy in 6*H*-SiC after annealing identified as the carbon vacancy-carbon antisite pair”, Th. Lingner, S. Greulich-Weber, J.-M. Spaeth, U. Gerstmann, E. Rauls, Z. Hajnal, Th. Frauenheim, H. OverhofWe investigated radiation-induced defects in neutron-irradiated and subsequently annealed 6H-silicon carbide (SiC) with electron paramagnetic resonance (EPR), the magnetic circular dichroism of the absorption (MCDA), and MCDA-detected EPR (MCDA-EPR). In samples annealed beyond the annealing... (Read more) - 91. Phys. Rev. B
**64**, 245208 (2001) , “*Ab initio*and empirical-potential studies of defect properties in 3C-SiC”, Fei Gao, Eric J. Bylaska, William J. Weber, L. Ren? CorralesDensity functional theory (DFT) is used to study the formation and properties of native defects in 3C-SiC. Extensive calculations have been carried out to determine the formation of point defects and the stability of self-interstitials. Although there is good agreement in the formation of vacancies... (Read more) - 92. Phys. Rev. B
**63**, 245202 (2001) , “*Ab initio*density-functional supercell calculations of hydrogen defects in cubic SiC”, B. Aradi, A. Gali, P. De?k, J. E. Lowther, N. T. Son, E. Janz?n, W. J. ChoykeBased on ab initio density-functional calculations in supercells of 3C-SiC, the stable configurations of hydrogen and dihydrogen defects have been established. The calculated formation energies are used to give semiquantitative estimates for the concentration of hydrogen in SiC after chemical vapor... (Read more) - 93. Physica B
**308-310**, 637 (2001) , “Calculation of hyperfine parameters of positively charged carbon vacancy in SiC”, T. T. Petrenko, T. L. Petrenko, V. Ya. Bratus and J. L. MongeTheoretical simulation of hyperfine parameters for the nearest and next-nearest neighbor atoms of VC+ in SiC has been performed for the cubic and hexagonal clusters. The gradient-corrected all-electron DFT calculations with Becke's three-parameter functional have been performed by the use of split... (Read more) - 94. Physica B
**308-310**, 621 (2001) , “Positively charged carbon vacancy in 6H–SiC: EPR study”, V. Ya. Bratus, I. N. Makeeva, S. M. Okulov, T. L. Petrenko, T. T. Petrenko and H. J. von BardelebenThe low-temperature X-band EPR study of Ky1 and Ky2 centers assigned to positively charged carbon vacancy (VC+) in two quasicubic sites of 6H–SiC crystal is presented. The CS symmetry, spin S=1/2 and close coincidence of the g-tensor components have been revealed. The principal values of... (Read more) - 95. J. Phys.: Condens. Matter
**12**, 3369 (2000) , “Local electronic structure around vacancies and vacancy-antisite complexes in ?-SiC”, G. Cubiotti, Yu. Kucherenko, A. Yaresko, A. Perlov, V. AntonovThe local electronic structure around vacancies and vacancy-antisite complexes in cubic SiC has been calculated by means of the LMTO (linear muffin-tin orbital) method and the supercell approach. In order to improve the description of the electronic structure near the energy gap, the... (Read more) - 96. Phys. Rev. B
**62**, 6854 (2000) , “Spin state of vacancies: From magnetic Jahn-Teller distortions to multiplets”, A. Zywietz, J. Furthm?ller, and F. BechstedtThe spin configuration of isoelectronic vacancies surrounded by first-row atoms is studied within density-functional theory (DFT) using the local spin density approximation. Allowing for a symmetry break in the electronic system, a mixed-spin state is found to be lowest in energy. It is accompanied... (Read more) - 97. Phys. Rev. B
**61**, 13655 (2000) , “Intravacancy transition energies in 3*C*- and 4*H*-SiC”, A. Zywietz, J. Furthm?ller, F. BechstedtSpin-polarized ab initio calculations are used to determine energy differences between ground and excited states of silicon and carbon vacancies in 3C- and 4H-SiC. The calculated transition energies are compared with recent findings from photoluminescence and magnetic-resonance experiments. (Read more) - 98. Phys. Rev. B
**61**, 12602 (2000) , “Phosphorus-related deep donor in SiC”, A. Gali, P. De?k, P. R. Briddon, R. P. Devaty, W. J. ChoykeTwo phosphorus centers in SiC, an isolated P atom substituting for Si (P_{Si}) and a Si-site P-atom adjacent to a carbon vacancy (P_{Si}+V_{C}) are investigated by first principle calculations. It is shown that P_{Si}+V_{C}produces a singly occupied donor... (Read more) - 99. Phys. Rev. B
**59**, 15166 (1999) , “Vacancies in SiC: Influence of Jahn-Teller distortions, spin effects, and crystal structure”, A. Zywietz, J. Furthm?ller, and F. BechstedtWe present results of first-principles calculations for the neutral and charged Si and C monovacancies in cubic (3C) and hexagonal (4H) SiC. The calculations are based on the density functional theory in the local-density approximation as well as local spin density approximation. Explicitly a... (Read more) - 100. Phys. Rev. Lett.
**83**, 372 (1999) , “Hydrogen Electrochemistry and Stress-Induced Leakage Current in Silica”, Peter E. Bl?chl and James H. StathisHydrogen-related defects in oxygen-deficient silica, representing the material of a thermal gate oxide, are analyzed using first-principles calculations. Energetics and charge-state levels of oxygen vacancies, hydrogen, and their complexes in the silica framework are mapped out. The neutral hydrogen... (Read more)

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