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- 176. 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)
- 177. 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)
- 178. Phys. Rev. B 75, 115111 (2007) , “Spin dynamics in a weakly itinerant magnet from 29Si NMR in MnSi”, M. Corti, F. Carbone, M. Filibian, Th. Jarlborg, A. A. Nugroho, and P. Carretta29Si NMR spectra and nuclear spin-lattice relaxation rate measurements in MnSi paramagnetic phase are presented. The experimental results are analyzed in the framework of the self-consistent renormalization theory for spin fluctuations, and detailed estimates of microscopic parameters... (Read more)
- 179. 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)
- 180. Phys. Rev. B 75, 113310 (2007) , “Hole spin polarization in GaAs:Mn/AlAs multiple quantum wells”, V. F. Sapega, O. Brandt, M. Ramsteiner, K. H. Ploog, I. E. Panaiotti, and N. S. AverkievWe study the effect of confinement on the spin polarization of holes bound to Mn acceptors in paramagnetic GaAs:Mn/AlAs multiple quantum wells. It is demonstrated that the polarization of these bound holes is governed by the properties of the host material rather than by quantum confinement. The... (Read more)
- 181. Phys. Rev. B 75, 113201 (2007) , “Local structure around Mn atoms in Si crystals implanted with Mn+ studied using x-ray absorption spectroscopy techniques”, A. Wolska, K. Lawniczak-Jablonska, M. Klepka, M. S. Walczak, and A. MisiukThe local order around Mn atoms in the Mn-implanted Si samples, with ferromagnetic properties, has been investigated by use of x-ray-absorption spectroscopy techniques. Analysis of both extended x-ray-absorption fine structure and x-ray absorption near-edge structure spectra clearly indicates that... (Read more)
- 182. 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)
- 183. Phys. Rev. B 75, 085423 (2007) , “Room-temperature atmospheric oxidation of Si nanocrystals after HF etching”, X. D. Pi, L. Mangolini, S. A. Campbell, and U. KortshagenThe effect of HF etching of the silicon oxide shell covering the surface of Si nanocrystals (NCs) on the subsequent room-temperature atmospheric oxidation of Si-NCs has been investigated by means of photoluminescence measurements, Fourier transform infrared spectroscopy, and electron paramagnetic... (Read more)
- 184. 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)
- 185. Phys. Rev. B 75, 085415 (2007) , “Positronium as a probe of transient paramagnetic centers in a-SiO2”, D. B. Cassidy, K. T. Yokoyama, S. H. M. Deng, D. L. Griscom, H. Miyadera, H. W. K. Tom, C. M. Varma, and A. P. Mills, Jr.A laser-pump, positron-probe technique has been developed for measuring the dynamics of laser-induced paramagnetic centers in porous materials. The basis of the technique is the fact that the annihilation rate of ortho-positronium may increase in the presence of unpaired spins. By using an intense... (Read more)
- 186. Phys. Rev. B 75, 085301 (2007) , “Electron backscatter diffraction and electron channeling contrast imaging of tilt and dislocations in nitride thin films”, C. Trager-Cowan, F. Sweeney, P. W. Trimby, A. P. Day, A. Gholinia, N.-H. Schmidt, P. J. Parbrook, A. J. Wilkinson, and I. M. WatsonIn this paper we describe the use of electron backscatter diffraction (EBSD) mapping and electron channeling contrast imaging—in the scanning electron microscope—to study tilt, atomic steps and dislocations in epitaxial GaN thin films. We show results from a series of GaN thin films of... (Read more)
- 187. Phys. Rev. B 75, 085208 (2007) , “Clustering of vacancy defects in high-purity semi-insulating SiC”, R. Aavikko, K. Saarinen, F. Tuomisto, B. Magnusson, N. T. Son, and E. JanzénPositron lifetime spectroscopy was used to study native vacancy defects in semi-insulating silicon carbide. The material is shown to contain (i) vacancy clusters consisting of four to five missing atoms and (ii) Si-vacancy-related negatively charged defects. The total open volume bound to the... (Read more)
- 188. Phys. Rev. B 75, 085205 (2007) , “Luminescence properties of hexagonal boron nitride: Cathodoluminescence and photoluminescence spectroscopy measurements”, M. G. Silly, P. Jaffrennou, J. Barjon, J.-S. Lauret, F. Ducastelle, A. Loiseau, E. Obraztsova, B. Attal-Tretout, and E. RosencherCathodoluminescence and photoluminescence spectroscopies have been performed on hexagonal boron nitride powders. The combination of these techniques allows us to analyze the two observed luminescence bands. A deep-level UV emission at about 4 eV is attributed to defects or impurities, and a... (Read more)
- 189. 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)
- 190. Phys. Rev. B 75, 085203 (2007) , “Structural and magnetic properties of Mn-implanted Si”, Shengqiang Zhou, K. Potzger, Gufei Zhang, A. Mücklich, F. Eichhorn, N. Schell, R. Grötzschel, B. Schmidt, W. Skorupa, M. Helm, J. Fassbender, and D. GeigerStructural and magnetic properties in Mn-implanted, p-type Si were investigated. High resolution structural analysis techniques such as synchrotron x-ray diffraction revealed the formation of MnSi1.7 nanoparticles already in the as-implanted samples. Depending on the Mn fluence,... (Read more)
- 191. 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)
- 192. 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)
- 193. 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)
- 194. Phys. Rev. B 75, 075306 (2007) , “Microcrack-induced strain relief in GaN/AlN quantum dots grown on Si(111)”, G. Sarusi, O. Moshe, S. Khatsevich, D. H. Rich, and B. DamilanoThe optical properties of vertically stacked self-assembled GaN/AlN quantum dots (QD's) grown on Si substrates were studied by means of temporally and spatially resolved cathodoluminescence (CL). An analysis of the CL spectra, thermal activation energies, and measured decay times of the QD... (Read more)
- 195. Phys. Rev. B 75, 075304 (2007) , “Damage evolution in low-energy ion implanted silicon”, R. Karmouch, Y. Anahory, J.-F. Mercure, D. Bouilly, M. Chicoine, G. Bentoumi, R. Leonelli, Y. Q. Wang, and F. SchiettekatteThe annealing of damage generated by low-energy ion implantation in polycrystalline silicon (poly-Si) and amorphous silicon (a-Si) is compared. The rate of heat release between implantation temperature and 350–500 °C for Si implanted in both materials and for different ions implanted in... (Read more)
- 196. 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)
- 197. 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)
- 198. Phys. Rev. B 75, 075201 (2007) , “Influence of isotopic substitution and He coimplantation on defect complexes and voids induced by H ions in silicon”, O. Moutanabbir, B. Terreault, M. Chicoine, F. Schiettekatte, and P. J. SimpsonWe present a detailed study of the comparative thermal evolutions of H- and D-related defects in silicon implanted with 2×1016 H or D/cm2, or coimplanted with 0.25×1016 He/cm2 and 0.7×1016 H/cm2, in both orders.... (Read more)
- 199. 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)
- 200. 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)
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