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- 1. J.Am.Chem.Soc. 130, 48 (2008) , ACS , “Enhanced Ferromagnetism and Tunable Saturation Magnetization of Mn/C Codoped GaN Nanostructures Synthesized by Carbothermal Nitridation”, Zeyan Wang, Baibiao Huang, Lin Yu, Ying Dai, Peng Wang, Xiaoyan Qin, Xiaoyang Zhang, Jiyong Wei, Jie Zhan, Xiangyang Jing, Haixia Liu, and Myung-Hwan WhangboMn/C-codoped GaN nanostructures were synthesized by carbothermal nitridation with active charcoal as the carbon source. Nanostructures such as zigzag nanowires and nanoscrews were observed by varying the reaction time and the C/Ga molar ratio of the starting material used for the synthesis. The structures and morphologies of the as-grown samples were characterized by X-ray diffraction, scanning electron microscopy, and high-resolution transmission electron microscopy measurements. The doping of both Mn and C in the GaN matrix was confirmed by X-ray photoelectron spectroscopy measurements, and the ferromagnetic properties of Mn/C-codoped GaN samples were confirmed by room-temperature magnetization measurements. The saturation magnetization of Mn/C-codoped GaN increases steadily with increasing C/Ga molar ratio of the starting material at a rate of ~0.023 emu/g per C/Ga molar ratio, and the ferromagnetism of Mn/C-codoped GaN can be stronger than that of Mn-doped GaN by a factor of ~40. A plausible growth mechanism was proposed, and the role of carbon codoping in tuning the morphology and ferromagnetic property was discussed. Our work suggests that carbon doping in the GaN matrix favors the N sites over the Ga sites, Mn/C-codoping in the GaN matrix is energetically favorable, and the C-codoping strongly enhances the preference of the FM coupling to the AFM coupling between the two doped Mn sites. These suggestions were probed on the basis of first-principles density functional theory electronic structure calculations for a number of model doped structures constructed with a 32-atom 2 × 2 × 2 supercell. (Read more)
- 2. 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 29Si/13C 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
- 3. Appl. Phys. Lett. 90, 042105 (2007) , “Stress induced leakage current mechanism in thin Hf-silicate layers”, A. Paskaleva, M. Lemberger, and A. J. BauerStress induced leakage current (SILC) in thin Hf-silicate layers and the mechanisms of its creation are examined. A very strong polarity and thickness dependence as well as partial recovery of SILC are observed. It is suggested that the trapping in preexisting sites influences SILC by two ways: (1)... (Read more)
- 4. Appl. Phys. Lett. 90, 032906 (2007) , “Large scale ab initio molecular dynamics simulations of hydrogen-induced degradation of Ta diffusion barriers in ultralow-k dielectric systems”, Ling Dai, V. B. C. Tan, Shuo-Wang Yang, Ping Wu, and Xian-Tong ChenIn ultralow-k dielectric systems, the porous dielectrics are normally sealed by a SiC film before the deposition of a Ta diffusion barrier layer. However, the Ta barrier effects are negated when the SiC films are fabricated by plasma-enhanced chemical vapor deposition (PECVD). Through large... (Read more)
- 5. Appl. Phys. Lett. 90, 023112 (2007) , “Electrically tunable defects in metallic single-walled carbon nanotubes”, Ji-Yong ParkA defect whose electron transmission probability can be controlled by electric field is intentionally created on a metallic single-walled carbon nanotube (SWCNT) with a voltage pulse from a tip of an atomic force microscope (AFM). Localized characteristics of the created defect are elucidated with... (Read more)
- 6. Appl. Phys. Lett. 90, 021920 (2007) , “Hydrogen passivation of nitrogen in GaNAs and GaNP alloys: How many H atoms are required for each N atom?”, I. A. Buyanova, W. M. Chen, M. Izadifard, S. J. Pearton, C. Bihler, M. S. Brandt, Y. G. Hong, and C. W. TuSecondary ion mass spectrometry and photoluminescence are employed to evaluate the origin and efficiency of hydrogen passivation of nitrogen in GaNAs and GaNP. The hydrogen profiles are found to closely follow the N distributions, providing unambiguous evidence for their preferential binding as the... (Read more)
- 7. J. Appl. Phys. 101, 024101 (2007) , “Defect states in the high-dielectric-constant gate oxide HfSiO4”, K. Xiong, Y. Du, K. Tse, and J. RobertsonHafnium silicate has a high dielectric constant and is a leading candidate to act as a gate dielectric. The defect energy levels have been calculated. The oxygen vacancy is found to give rise to Si-like levels which lie within the band gap of Si. The vacancy states are very localized and are... (Read more)
- 8. Phys. Rev. B 75, 245202 (2007) , “Identification of positively charged carbon antisite-vacancy pairs in 4H-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)
- 9. Phys. Rev. B 75, 195335 (2007) , “Computational and experimental imaging of Mn defects on GaAs (110) cross-sectional surfaces”, A. Stroppa, X. Duan, M. Peressi, D. Furlanetto, and S. ModestiWe present a combined experimental and computational study of the (110) cross-sectional surface of Mn δ-doped GaAs samples. We focus our study on three different selected Mn defect configurations not previously studied in detail, namely surface interstitial Mn, isolated and in pairs, and... (Read more)
- 10. Phys. Rev. B 75, 195215 (2007) , “Effect of Co and O defects on the magnetism in Co-doped ZnO: Experiment and theory”, G. S. Chang, E. Z. Kurmaev, D. W. Boukhvalov, L. D. Finkelstein, S. Colis, T. M. Pedersen, A. Moewes, and A. DiniaThe electronic structure of Zn1−xCoxO (x=0.02, 0.06, and 0.10) diluted magnetic semiconductors is investigated using soft x-ray emission spectroscopy and first-principles calculations. X-ray absorption and emission measurements reveal that most Co... (Read more)
- 11. 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)
- 12. Phys. Rev. B 75, 195206 (2007) , “Effect of defect-enhanced molecular oxygen adsorption on the imbalance of hole versus electron mobility in conjugated polymers”, Chi-Ken Lu, Shu-Ting Pi, and Hsin-Fei MengThe generally observed higher hole mobility relative to electron mobility in conjugated polymers is explained with the defects and adsorbed molecular oxygen. Adsorption of the extrinsic molecular oxygen leads to that electrons are bound more tightly than holes by the traps in the originally... (Read more)
- 13. 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 (VN) or the boron vacancy (VB)... (Read more)
- 14. Phys. Rev. B 75, 193203 (2007) , “Hf defects in c-Si and their importance for the HfO2/Si interface: Density-functional calculations”, Wanderlã L. Scopel, Antônio J. R. da Silva, and A. FazzioWe have studied, using ab initio density functional theory calculations, substitutional and interstitial Hf impurities in c-Si, for various charge states. Our results indicate that (1) the tetrahedral interstitial defect is energetically more favorable than the substitutional and (2)... (Read more)
- 15. 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)
- 16. Phys. Rev. B 75, 144108 (2007) , “Interaction mechanism between edge dislocations and asymmetrical tilt grain boundaries investigated via quasicontinuum simulations”, T. Shimokawa, T. Kinari, and S. ShintakuThe interactions between edge dislocations and grain boundaries—dislocation pileup, dislocation absorption, and dislocation transmission—are studied by performing quasicontinuum simulations. The 112 asymmetrical tilt grain boundaries with different misorientation angles are used. The... (Read more)
- 17. 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)
- 18. 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 Zr8O16−mN2 and Zr32O64−mN2 supercells. For... (Read more)
- 19. 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)
- 20. 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)
- 21. 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 3d electrons in Ge-O bonds is discussed. We calculate the electrical... (Read more)
- 22. Phys. Rev. B 75, 115205 (2007) , “Stability of I3 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)
- 23. Phys. Rev. B 75, 115201 (2007) , “Atomistic modeling of the (a+c)-mixed dislocation core in wurtzite GaN”, I. Belabbas, A. Béré, J. Chen, S. Petit, M. Akli Belkhir, P. Ruterana, and G. NouetAn atomistic simulation of the threading (a+c)-mixed dislocation core in wurtzite GaN has been carried out. Starting from models generated in the framework of continuum elasticity theory, two core configurations are obtained independently by using an empirical potential and a... (Read more)
- 24. Phys. Rev. B 75, 115127 (2007) , “Molecular microelectrostatic view on electronic states near pentacene grain boundaries”, Stijn Verlaak and Paul HeremansGrain boundaries are the most inevitable and pronounced structural defects in pentacene films. To study the effect of those structural defects on the electronic state distribution, the energy levels of a hole on molecules at and near the defect have been calculated using a submolecular... (Read more)
- 25. Phys. Rev. B 75, 115113 (2007) , “Structural, electronic, and magnetic properties of Mn-doped Ge nanowires by ab initio calculations”, J. T. Arantes, Antônio J. R. da Silva, and A. FazzioUsing ab initio total energy density-functional theory calculations, we investigated the electronic, structural, and magnetic properties of manganese-doped germanium nanowires. The nanowires have been constructed along the [110] direction and the dangling bonds on the surface have been... (Read more)
- 26. Phys. Rev. B 75, 113401 (2007) , “Enhancing the topological structures of defected carbon nanotubes with adsorbed hydrocarbon radicals at low temperatures”, R. L. Zhou, H. Y. He, and B. C. PanRealistic carbon nanotubes (CNTs) contain various structural defects by which the physical and chemical properties of the CNTs are significantly influenced. So, lowering the defect densities is of importance for the potential application of the CNTs. By performing tight-binding molecular dynamics... (Read more)
- 27. Phys. Rev. B 75, 085439 (2007) , “Real-space investigation of fast diffusion of hydrogen on Si(001) by a combination of nanosecond laser heating and STM”, C. H. Schwalb, M. Lawrenz, M. Dürr,, and U. HöferThe rearrangement of silicon dangling bonds induced by pulsed laser heating of monohydride-covered Si(001) surfaces has been studied by means of scanning tunneling microscopy (STM). The initial configurations, which were created by laser-induced thermal desorption, consist of isolated pairs of... (Read more)
- 28. Phys. Rev. B 75, 085416 (2007) , “Ab initio theoretical study of hydrogen and its interaction with boron acceptors and nitrogen donors in single-wall silicon carbide nanotubes”, A. GaliSilicon carbide nanotubes have a great potential for biological applications. It is of interest to explore the electronic properties of these nanotubes, and how those are modified in the presence of impurities. Hydrogen is a common impurity that can appear during the growth of silicon carbide... (Read more)
- 29. Phys. Rev. B 75, 085204 (2007) , “Internal structure of the neutral donor-bound exciton complex in cubic zinc-blende and wurtzite semiconductors”, Bernard Gil, Pierre Bigenwald, Mathieu Leroux, Plamen P. Paskov, and Bo MonemarWe calculate the fine structure splitting of the near band edge donor-bound excitons in major cubic semiconductors using an approach inspired by an earlier one that consists in replacing the Morse potential by a Kratzer one, in order to account for the repulsion between the donor and the hole. A... (Read more)
- 30. Phys. Rev. B 75, 075420 (2007) , “Ab initio study of hydrogen interaction with pure and nitrogen-doped carbon nanotubes”, Zhiyong Zhang and Kyeongjae ChoDetailed studies of mechanisms for hydrogen dissociative adsorption and diffusion on pure and nitrogen-doped (8, 0) carbon nanotubes are carried out using the first-principles density functional theory method. (1) For pure carbon nanotubes, we have identified the energetically most favorable... (Read more)
- 31. Phys. Rev. B 75, 075316 (2007) , “Theoretical investigation of a Mn-doped Si/Ge heterostructure”, J. T. Arantes, Antônio J. R. da Silva, A. Fazzio, and A. AntonelliWe investigate, through ab initio density-functional theory calculations, the electronic and structural properties of neutral Mn impurities at tetrahedral interstitial and substitutional sites in both Si and Ge layers of a Si/Ge heterostructure. We conclude that substitutional Mn at the Ge... (Read more)
- 32. Phys. Rev. B 75, 075312 (2007) , “Ferromagnetic to ferrimagnetic crossover in Cr-doped GaN nanohole arrays”, Q. Wang, Q. Sun, P. Jena, and Y. KawazoeUsing spin-polarized density-functional theory with exchange and correlation potential, approximated by both the generalized gradient approximation (GGA) and the GGA+U methods, we show that the coupling between a pair of Cr atoms substituted in GaN nanoholes is ferromagnetic. The interaction between... (Read more)
- 33. Phys. Rev. B 75, 075206 (2007) , “Isotope dependence of the vibrational lifetimes of light impurities in Si from first principles”, D. West and S. K. EstreicherThe vibrational lifetimes of a range of H-related defects and interstitial O (Oi) in Si, including isotopic substitutions, are calculated from first principles as a function of temperature. The theoretical approach is explained in detail. The vibrational lifetimes of... (Read more)
- 34. Phys. Rev. B 75, 075202 (2007) , “Theoretical study of Li and Na as n-type dopants for diamond”, J. P. Goss and P. R. BriddonPhosphorus is the n-type dopant of choice for diamond, but results in a deep donor level and alternatives are being sought. One possibility is the incorporation of interstitial alkali metal impurities such as Li and Na. We present the results of density-functional calculations used to predict... (Read more)
- 35. Phys. Rev. B 75, 073409 (2007) , “Why thermal H2 molecules adsorb on SiC(001)-c(4×2) and not on SiC(001)-(3×2) at room temperature”, Xiangyang Peng, Peter Krüger, and Johannes PollmannIn a recent experiment, Derycke et al. have made the exciting observation that H2 molecules readily adsorb dissociatively on the c(4×2) but not on the 3×2 surface of SiC(001) at room temperature. To unravel this spectacular reactivity difference, we have investigated a... (Read more)
- 36. Phys. Rev. B 75, 073203 (2007) , “Diffusion mechanisms of native point defects in rutile TiO2: Ab initio total-energy calculations”, Hakim Iddir, Serdar Öüt, Peter Zapol, and Nigel D. BrowningThe structural energetics and diffusion mechanisms of the two most important point defects in rutile TiO2, the oxygen vacancy (VO) and the titanium interstitial (TiI), are examined using the ab initio pseudopotential total-energy method. The two... (Read more)
- 37. 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. ChoykeAb 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)
- 38. Phys. Rev. B 75, 045201 (2007) , “Ab initio models of amorphous Si1−xGex:H”, T. A. Abtew and D. A. DraboldWe study the structural, dynamical, and electronic properties of amorphous Si1−xGex:H alloys using first-principles local basis molecular dynamics techniques. The network topology and defects in the amorphous network have been analyzed. Structural changes,... (Read more)
- 39. Phys. Rev. B 75, 035322 (2007) , “Ab initio study of electronic and magnetic properties of the C-codoped Ga1−xMnxN (100) surface”, Q. Wang, Q. Sun, and P. JenaFirst principles calculations based on gradient corrected density functional theory have been carried out to study the magnetic coupling between Mn atoms in pure and carbon doped Ga1−xMnxN thin films. We show that the ground state of Mn-doped GaN (100) thin... (Read more)
- 40. 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)
- 41. Phys. Rev. B 75, 035210 (2007) , “Self- and foreign-atom diffusion in semiconductor isotope heterostructures. I. Continuum theoretical calculations”, H. BrachtDopant diffusion experiments in semiconductors yield the mobility of the element of interest and information about the possible mechanisms of atomic diffusion. In many cases the diffusion is described on the basis of Fick's law of diffusion, but this treatment is often too simple. In this paper,... (Read more)
- 42. Phys. Rev. B 75, 033303 (2007) , “Excitons in silicon nanocrystallites: The nature of luminescence”, Eleonora Luppi, Federico Iori, Rita Magri, Olivia Pulci, Stefano Ossicini, Elena Degoli, and Valerio OlevanoThe absorption and emission spectra of silicon nanocrystals up to 1 nm diameter have been calculated within a first-principles framework. Our calculations include geometry optimization and the many-body effects induced by the creation of an electron-hole pair. Starting from hydrogenated silicon... (Read more)
- 43. Phys. Rev. B 75, 024205 (2007) , “Mechanical strength and coordination defects in compressed silica glass: Molecular dynamics simulations”, Yunfeng Liang, Caetano R. Miranda, and Sandro ScandoloContrary to ordinary solids, which are normally known to harden by compression, the compressibility of SiO2 (silica) glass has a maximum at about 2–4 GPa and its mechanical strength shows a minimum around 10 GPa. At this pressure, the compression of silica glass undergoes a change... (Read more)
- 44. Phys. Rev. B 75, 024109 (2007) , “Optical and EPR properties of point defects at a crystalline silica surface: Ab initio embedded-cluster calculations”, L. Giordano, P. V. Sushko, G. Pacchioni, and A. L. ShlugerWe have studied the structure and spectroscopic properties of the paramagnetic nonbridging oxygen hole center and of the Egamma[prime]" align="middle"> center at the hydroxylated silica surfaces using density functional theory and an embedded-cluster model. To investigate the... (Read more)
- 45. 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(Sc1/2Nb1/2)O3 (PSN) ferroelectric. Lead vacancies generate large, inhomogeneous, electric fields that reduce barriers between energy... (Read more)
- 46. 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 PO4 tetrahedra and OH groups formed by covalent P-O and H-O bonds. Ca ions play a role for... (Read more)
- 47. Phys. Rev. Lett. 98, 252501 (2007) , “Radioactive Decay Speedup at T=5 K: Electron-Capture Decay Rate of 7Be Encapsulated in C60”, T. Ohtsuki, K. Ohno, T. Morisato, T. Mitsugashira, K. Hirose, H. Yuki, and J. KasagiThe electron-capture (EC) decay rate of 7Be in C60 at the temperature of liquid helium (T=5 K) was measured and compared with the rate in Be metal at T=293 K. We found that the half-life of 7Be in endohedral C60... (Read more)
- 48. Phys. Rev. Lett. 98, 196802 (2007) , “Origin of Charge Density at LaAlO3 on SrTiO3 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 SrTiO3 and LaAlO3. Based on transport, spectroscopic, and oxygen-annealing experiments, we conclude that extrinsic defects in the form of oxygen vacancies... (Read more)
- 49. Phys. Rev. Lett. 98, 196101 (2007) , “Oxygen Vacancies in High Dielectric Constant Oxide-Semiconductor Films”, Supratik Guha and Vijay NarayananWe provide evidence that the oxygen vacancy is a dominant intrinsic electronic defect in nanometer scaled hafnium oxide dielectric films on silicon, relevant to microelectronics technology. We demonstrate this by developing a general model for the kinetics of oxygen vacancy formation in... (Read more)
- 50. Phys. Rev. Lett. 98, 137202 (2007) , “Magnetizing Oxides by Substituting Nitrogen for Oxygen”, I. S. Elfimov, A. Rusydi, S. I. Csiszar, Z. Hu, H. H. Hsieh, H.-J. Lin, C. T. Chen, R. Liang, and G. A. SawatzkyWe describe a possible pathway to new magnetic materials with no conventional magnetic elements present. The substitution of nitrogen for oxygen in simple nonmagnetic oxides leads to holes in N 2p states which form local magnetic moments. Because of the very large Hund's rule coupling of... (Read more)
- 51. Phys. Rev. Lett. 98, 135506 (2007) , “Possible Approach to Overcome the Doping Asymmetry in Wideband Gap Semiconductors”, Yanfa Yan, Jingbo Li, Su-Huai Wei, and M. M. Al-JassimThe asymmetry doping problem has severely hindered the potential applications of many wideband gap (WBG) materials. Here, we propose a possible approach to overcome this long-standing doping asymmetry problem for WBG semiconductors. Our approach is based on the reduction of the ionization energies... (Read more)
- 52. Phys. Rev. Lett. 98, 117202 (2007) , “Density-Functional Theory Study of Half-Metallic Heterostructures: Interstitial Mn in Si”, Hua Wu, Peter Kratzer, and Matthias SchefflerUsing density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer δ doping of interstitial Mn (Mnint) are half-metallic. For Mnint concentrations of 1/2 or 1 layer, the states induced in the band... (Read more)
- 53. Phys. Rev. Lett. 98, 115503 (2007) , “Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient SrTiO3: 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 SrTiO3, a prototypical perovskite oxide, accompanied by strong electron localization at the 3d state of the nearby Ti transition metal ion. The vacancy... (Read more)
- 54. Phys. Rev. Lett. 98, 075503 (2007) , “Pseudoclimb and Dislocation Dynamics in Superplastic Nanotubes”, Feng Ding, Kun Jiao, Mingqi Wu, and Boris I. YakobsonPlastic relaxation of carbon nanotubes under tension and at high temperature is described in terms of dislocation theory and with atomistic computer simulations. It is shown how the glide of pentagon-heptagon defects and a particular type of their pseudoclimb, with the atoms directly breaking out of... (Read more)
- 55. Phys. Rev. Lett. 98, 045501 (2007) , “Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides”, Stephan Lany and Alex ZungerExisting defect models for In2O3 and ZnO are inconclusive about the origin of conductivity, nonstoichiometry, and coloration. We apply systematic corrections to first-principles calculated formation energies ΔH, and validate our theoretical defect model against... (Read more)
- 56. Phys. Rev. Lett. 98, 026101 (2007) , “Bonding at the SiC-SiO2 Interface and the Effects of Nitrogen and Hydrogen”, Sanwu Wang, S. Dhar, Shu-rui Wang, A. C. Ahyi, A. Franceschetti, J. R. Williams, L. C. Feldman,, and Sokrates T. PantelidesUnlike the Si-SiO2 interface, the SiC-SiO2 interface has large defect densities. Though nitridation has been shown to reduce the defect density, the effect of H remains an open issue. Here we combine experimental data and the results of first-principles calculations to... (Read more)
- 57. Phys. Rev. Lett. 98, 015501 (2007) , “First-Principles Simulations of Boron Diffusion in Graphite”, I. Suarez-Martinez, A. A. El-Barbary, G. Savini, and M. I. HeggieBoron strongly modifies electronic and diffusion properties of graphite. We report the first ab initio study of boron interaction with the point defects in graphite, which includes structures, thermodynamics, and diffusion. A number of possible diffusion mechanisms of boron in graphite are... (Read more)
- 58. Appl. Phys. Lett. 89, 262904 (2006) , “Oxygen vacancy in monoclinic HfO2: 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 HfO2 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 HfO2 band gap. To compare... (Read more)
- 59. Appl. Phys. Lett. 89, 202904 (2006) , “Effects of O vacancies and C doping on dielectric properties of ZrO2: 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 (ZrO2) 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)
- 60. 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 HfO2 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)
- 61. Appl. Phys. Lett. 89, 151923 (2006) , “Variable core model and the Peierls stress for the mixed (screw-edge) dislocation”, Vlado A. Lubarda and Xanthippi MarkenscoffA variable core model of a moving crystal dislocation is proposed and used to derive an expression for the Peierls stress. The dislocation width varies periodically as a dislocation moves through the lattice, which leads to an expression for the Peierls stress in terms of the difference of the total... (Read more)
- 62. Appl. Phys. Lett. 89, 142914 (2006) , “Defect passivation in HfO2 gate oxide by fluorine”, K. Tse and J. RobertsonThe authors have calculated that fluorine substituting for oxygen gives no gap states in HfO2. 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)
- 63. Appl. Phys. Lett. 89, 112107 (2006) , “Determination of the concentration of recombination centers in thin asymmetrical p-n junctions from capacitance transient spectroscopy”, Juan A. Jiménez Tejada, Pablo Lara Bullejos, Juan A. López Villanueva, Francisco M. Gómez-Campos, Salvador Rodríguez-Bolívar, and M. Jamal DeenRecombination centers in thin asymmetrical p-n junctions were analyzed in the context of capacitance transient experiments. The combined effect of the thin low-doped region of the junction and the nonzero value of the occupation factor of the recombination center in the depletion layer... (Read more)
- 64. Appl. Phys. Lett. 89, 082908 (2006) , “Negative oxygen vacancies in HfO2 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-HfO2 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)
- 65. 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 -Si3N4 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)
- 66. 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)
- 67. 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)
- 68. 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 HfO2. 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)
- 69. Appl. Phys. Lett. 88, 171912 (2006) , “Impact of nitridation on open volumes in HfSiOx studied using monoenergetic positron beams”, A. Uedono, K. Ikeuchi, T. Otsuka, K. Yamabe, K. Eguchi, M. Takayanagi, T. Ohdaira, M. Muramatsu, R. Suzuki, A. S. Hamid, T. ChikyowThe effects of nitridation on open volumes in thin HfSiOx films fabricated by metal-organic chemical vapor deposition were studied using monoenergetic positron beams. It was found that positrons were annihilated from the trapped state by open volumes that exist intrinsically in... (Read more)
- 70. Appl. Phys. Lett. 88, 162107 (2006) , “Physical origin of threshold voltage problems in polycrystalline silicon/HfO2 gate stacks”, Dae Yeon Kim, Joongoo Kang, and K. J. ChangBased on theoretical calculations, we find that at p+ polycrystalline silicon (poly-Si)/HfO2 gates, Si interstitials are easily migrated from the electrode, forming HfSi bonds with a charge transfer to the electrode, and the resulting interface dipole raises the Fermi level... (Read more)
- 71. Appl. Phys. Lett. 88, 153518 (2006) , “Negative bias temperature instability mechanism: The role of molecular hydrogen”, Anand T. Krishnan, Srinivasan Chakravarthi, Paul Nicollian, Vijay Reddy, and Srikanth KrishnanThe role of dimerization of atomic hydrogen to give molecular hydrogen in determining negative bias temperature instability (NBTI) kinetics is explored analytically. The time dependency of NBTI involving molecular hydrogen was found to obey a power law with a slope of 1/6, as opposed to the 1/4... (Read more)
- 72. 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)
- 73. Appl. Phys. Lett. 88, 082113 (2006) , “Effect of charge on the movement of dislocations in SiC”, T. A. G. Eberlein, R. Jones, A. T. Blumenau, S. ?berg, P. R. BriddonSiC bipolar devices show a degradation under forward-biased operation which has been linked with a current induced motion of one of the two glide dislocations having either Si or C core atoms. We have carried out calculations of the core structures and dynamics of partial dislocations in 3C and... (Read more)
- 74. Appl. Phys. Lett. 88, 012101 (2006) , “The structure of the SiO2/Si(100) interface from a restraint-free search using computer simulations”, Dominik Fischer, Alessandro Curioni, Salomon Billeter, and Wanda AndreoniThe structure of the interface between SiO2 and Si(100) is investigated using the replica-exchange method driven by classical molecular dynamics simulations based on ab initio-derived interatomic potentials. Abrupt interfaces are shown to be unstable, whereas a substoichiometric... (Read more)
- 75. J. Appl. Phys. 100, 123108 (2006) , “Density functional theory investigation of N interstitial migration in GaN”, R. R. Wixom and A. F. WrightUsing density-functional total energy calculations, we investigated N interstitial migration in GaN. Two migration paths were considered. The first path confines motion to a single c-plane of the lattice, while the second path involves movement both perpendicular and parallel to the... (Read more)
- 76. 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)
- 77. J. Appl. Phys. 100, 063517 (2006) , “Extraction of Cu diffusivities in dielectric materials by numerical calculation and capacitance-voltage measurement”, Ki-Su Kim, Young-Chang Joo, Ki-Bum Kim, and Jang-Yeon KwonA rigorous method of obtaining the Cu diffusivities in various SiO2-based dielectric materials is proposed. The diffusion profile of Cu ions in a dielectric material is first simulated and the resulting flatband voltage shift (VFB) is compared with the experimental... (Read more)
- 78. J. Appl. Phys. 100, 034309 (2006) , “Critical size for defects in nanostructured materials”, Jagdish NarayanThis paper addresses some of the fundamental issues and critical advantages in reducing the grain size/feature size to the nanoscale regime. We find that as the grain size or feature size is reduced, there is a critical size below which the defect content can be reduced virtually to zero. This... (Read more)
- 79. J. Appl. Phys. 100, 024510 (2006) , “Influence of iron contamination on the performances of single-crystalline silicon solar cells: Computed and experimental results”, S. Dubois, O. Palais, M. Pasquinelli, S. Martinuzzi, C. Jaussaud, and N. RondelIn this paper, the impact of iron contamination on the conversion efficiency of single-crystalline p-type silicon solar cells is investigated by means of the combination of numerical simulations and experimental data, taking into account the more recent results about the properties of iron in... (Read more)
- 80. J. Appl. Phys. 100, 023512 (2006) , “Stacking faults and twin boundaries in fcc crystals determined by x-ray diffraction profile analysis”, Levente Balogh, Gábor Ribárik, and Tamás UngárA systematic procedure is developed to evaluate the density of planar defects together with dislocations and crystallite or subgrain size by x-ray line profile analysis in fcc crystals. Powder diffraction patterns are numerically calculated by using the DIFFAX software for intrinsic and extrinsic... (Read more)
- 81. 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)
- 82. J. Appl. Phys. 99, 054507 (2006) , “Characterization of HfSiON gate dielectrics using monoenergetic positron beams”, A. Uedono, K. Ikeuchi, T. Otsuka, K. Shiraishi, K. Yamabe, S. Miyazaki, N. Umezawa, A. Hamid, T. Chikyow, T. Ohdaira M. Muramatsu, R. Suzuki, S. Inumiya, S. Kamiyama, Y. Akasaka, Y. Nara, and K. YamadaThe impact of nitridation on open volumes in thin HfSiOx films fabricated on Si substrates by atomic layer deposition was studied using monoenergetic positron beams. For HfSiOx, positrons were found to annihilate from the trapped state due to open volumes which... (Read more)
- 83. J. Appl. Phys. 99, 044105 (2006) , “Passivation of oxygen vacancy states in HfO2 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 HfO2. 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)
- 84. J. Appl. Phys. 99, 011101 (2006) , “Degradation of hexagonal silicon-carbide-based bipolar devices”, M. Skowronski and S. HaOnly a few years ago, an account of degradation of silicon carbide high-voltage p-i-n diodes was presented at the European Conference on Silicon Carbide and Related Compounds (Kloster Banz, Germany, 2000). This report was followed by the intense effort of multiple groups... (Read more)
- 85. Microelectron. Reliability 46, 1 (2006) , “NBTI degradation: From physical mechanisms to modelling”,An overview of the evolution of transistor parameters under negative bias temperature instability stress conditions commonly observed in p-MOSFETs in recent technologies is presented. The physical mechanisms of the degradation as well as the different defects involved have been discussed according to a systematic set of experiments with different stress conditions. According to our findings, a physical model is proposed which could be used to more accurately predict the transistor degradation. Finally, based on our new present understanding, a new characterization methodology is proposed, which would open the way to a more accurate determination of parameter shifts and thus allowing implementing the degradation into design rules. (Read more)
- 86. 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)
- 87. 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)
- 88. Phys. Rev. B 74, 245217 (2006) , “Donor levels for selected n-type dopants in diamond: A computational study of the effect of supercell size”, J. P. Goss, P. R. Briddon, and R. J. EyreComputational techniques are key predictive tools in the drive to engineer semiconductive materials. Diamond, intrinsically a wide band-gap insulator, can be made to semiconduct n-type by doping with phosphorus. However, the relatively deep level at Ec−0.6 eV... (Read more)
- 89. Phys. Rev. B 74, 245216 (2006) , “Influence of excited states of a deep substitutional dopant on majority-carrier concentration in semiconductors”, Hideharu MatsuuraThe density (NA) and energy level (EA) of an acceptor in a p-type wide-band-gap semiconductor (e.g., SiC, GaN, and diamond) are determined by a least-squares fit of the charge neutrality equation to the temperature dependence of the hole... (Read more)
- 90. Phys. Rev. B 74, 245212 (2006) , “Deactivation of nitrogen donors in silicon carbide”, F. Schmid, S. A. Reshanov, H. B. Weber, G. Pensl, M. Bockstedte, A. Mattausch, O. Pankratov, T. Ohshima, and H. ItohHexagonal SiC is either co-implanted with silicon (Si+), carbon (C+), or neon (Ne+) ions along with nitrogen (N+) ions or irradiated with electrons (e−) of 200 keV energy. During the subsequent annealing step at temperatures above 1450 ... (Read more)
- 91. Phys. Rev. B 74, 241303(R) (2006) , “Enhancement of interactions between magnetic ions in semiconductors due to declustering”, A. Franceschetti, S. V. Barabash, J. Osorio-Guillen, A. Zunger, and M. van SchilfgaardeIt is often assumed that the exchange interaction between two magnetic ions in a semiconductor host depends only on the distance and orientation of the magnetic ions. Using first-principles electronic structure calculations of Mn impurities in GaAs, we show that the exchange interaction between two... (Read more)
- 92. Phys. Rev. B 74, 235426 (2006) , “First-principles study of electronic properties of hydrogenated graphite”, A. Allouche and Y. FerroProgressive implantation of hydrogen atoms into graphite is modeled by first-principles density functional theory. The maximum H/C ratio was found at 53%, which is in good agreement with experimental results. The hydrogen trapping energy varies from −0.7 eV at very low concentrations to a... (Read more)
- 93. Phys. Rev. B 74, 235301 (2006) , “Precursor mechanism for interaction of bulk interstitial atoms with Si(100)”, Xiao Zhang, Min Yu, Charlotte T. M. Kwok, Ramakrishnan Vaidyanathan, Richard D. Braatz, and Edmund G. SeebauerIn the same way that gases react with surfaces from above, solid-state point defects such as interstitial atoms can react from below. Little attention has been paid to this form of surface chemistry. Recent bulk self-diffusion measurements near the Si(100) surface have quantified Si interstitial... (Read more)
- 94. 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)
- 95. 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)
- 96. Phys. Rev. B 74, 235207 (2006) , “Vacancy-enhanced ferromagnetism in Fe-doped rutile TiO2”, Jun Chen, Paul Rulis, Lizhi Ouyang, S. Satpathy, and W. Y. ChingBased on a series of supercell density functional calculations of Fe-doped TiO2 both with and without O vacancy (VO), we show that VO plays an important role in determining the magnetic properties of the dilute magnetic semiconductors (DMS). Without... (Read more)
- 97. Phys. Rev. B 74, 233201 (2006) , “Electronic and magnetic properties of V-doped anatase TiO2 from first principles”, Xiaosong Du, Qunxiang Li, Haibin Su, and Jinlong YangWe report a first-principles study on the geometric, electronic, and magnetic properties of V-doped anatase TiO2. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti1−xVxO2 (x=6.25% and... (Read more)
- 98. Phys. Rev. B 74, 214109 (2006) , “Inversion of defect interactions due to ordering in Sr1−3x/2LaxTiO3 perovskites: An atomistic simulation study”, B. S. Thomas, N. A. Marks, and Peter HarrowellSr1−3x/2LaxTiO3 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)
- 99. Phys. Rev. B 74, 214105 (2006) , “Atomistic simulations of radiation-induced defect formation in spinels: MgAl2O4, MgGa2O4, and MgIn2O4”, D. Bacorisen, Roger Smith, B. P. Uberuaga, K. E. Sickafus, J. A. Ball, and R. W. GrimesMolecular dynamics simulations of collision cascades were performed in three spinel oxides with varying inversion, namely normal magnesium aluminate, MgAl2O4, half-inverse magnesium gallate, MgGa2O4, and inverse magnesium indate,... (Read more)
- 100. Phys. Rev. B 74, 205324 (2006) , “Surface smoothness of plasma-deposited amorphous silicon thin films: Surface diffusion of radical precursors and mechanism of Si incorporation”, Mayur S. Valipa, Tamas Bakos, and Dimitrios MaroudasWe present a detailed analysis of the fundamental atomic-scale processes that determine the surface smoothness of hydrogenated amorphous silicon (a-Si:H) thin films. The analysis is based on a synergistic combination of molecular-dynamics (MD) simulations of radical precursor migration on surfaces... (Read more)
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