87 research outputs found
Comparative study of hybrid functionals applied to structural and electronic properties of semiconductors and insulators
We present a systematic study that clarifies validity and limitation of
current hybrid functionals in density functional theory for structural and
electronic properties of various semiconductors and insulators. The three
hybrid functionals, PBE0 by Perdew, Ernzerhof, and Becke, HSE by Heyd,
Sucseria, and Ernzerhof, and a long-range corrected (LC) functional, are
implemented in a well-established plane-wave-basis-set scheme combined with
norm-conserving pseudopotentials, thus enabling us to assess applicability of
each functional on equal footing to the properties of the materials. The
materials we have examined in this paper range from covalent to ionic materials
as well as a rare-gas solid whose energy gaps determined by experiments are in
the range of 0.6 eV - 14.2 eV: i.e., Ge, Si, BaTiO, -GaN, diamond,
MgO, NaCl, LiCl, Kr, and LiF. We find that the calculated bulk moduli by the
hybrid functionals show better agreement with the experiments than the
generalized gradient approximation (GGA) provides, whereas the calculated
lattice constants by the hybrid functionals and GGA show comparable accuracy.
The calculated energy band gaps and the valence-band widths for the ten
prototype materials show substantial improvement using the hybrid functional
compared with GGA. In particular, it is found that the band gaps of the ionic
materials as well as the rare-gas solid are well reproduced by the LC-hybrid
functional, whereas those of covalent materials are well described by the HSE
functional. We also examine exchange effects due to short-range and long-range
components of the Coulomb interaction and propose an optimum recipe to the
short-range and long-range separation in treating the exchange energy.Comment: 13pages, 4 figures, 4 table
Defects in SiO2 as the possible origin of near interface traps in the SiC∕SiO2 system: A systematic theoretical study
A systematic study of the level positions of intrinsic and carbon defects in SiO2 is presented, based on density functional calculations with a hybrid functional in an alpha-quartz supercell. The results are analyzed from the point of view of the near interface traps (NIT), observed in both SiC/SiO2 and Si/SiO2 systems, and assumed to have their origins in the oxide. It is shown that the vacancies and the oxygen interstitial can be excluded as the origin of such NIT, while the silicon interstitial and carbon dimers give rise to gap levels in the energy range inferred from experiments. The properties of these defects are discussed in light of the knowledge about the SiC/SiO2 interface
Anomalous electric conductions in KSbO3-type metallic rhenium oxides
Single crystals of KSbO3-type rhenium oxides, La4Re6Orho(T)=\rho_{0}+AT^{n}(n \approx 1.6)$ in
a wide temperature range between 5 K and 300 K, which is extraordinary for
three-dimensional metals without strong electron correlations. The resistivity
of Bi3Re3O11 shows an anomaly around at 50 K, where the magnetic susceptibility
also detects a deviation from ordinary Pauli paramagnetism.Comment: 13 pages, 7 figures. J. Phys. Soc. Japan, in pres
Coupled-barrier diffusion: the case of oxygen in silicon
Oxygen migration in silicon corresponds to an apparently simple jump between
neighboring bridge sites. Yet, extensive theoretical calculations have so far
produced conflicting results and have failed to provide a satisfactory account
of the observed eV activation energy. We report a comprehensive set of
first-principles calculations that demonstrate that the seemingly simple oxygen
jump is actually a complex process involving coupled barriers and can be
properly described quantitatively in terms of an energy hypersurface with a
``saddle ridge'' and an activation energy of eV. Earlier
calculations correspond to different points or lines on this hypersurface.Comment: 4 Figures available upon request. Accepted for publication in Phys.
Rev. Let
General Model of Diffusion of Interstitial Oxygen in Silicon and Germanium Crystals
A theoretical modeling of the oxygen diffusivity in silicon and germanium
crystals both at normal and high hydrostatic pressure has been carried out
using molecular mechanics, semiempirical and ab initio methods. It was
established that the diffusion process of an interstitial oxygen atom (Oi) is
controlled by the optimum configuration of three silicon (germanium) atoms
nearest to Oi. The calculated values of the activation energy Ea(Si)= 2.59 eV,
Ea(Ge)= 2.05 eV and pre-exponential factor Do (Si) = 0.28 sm2 s-1, Do (Ge) =
0.39 sm2 s-1 are in a good agreement with experimental ones and for the first
time describe perfectly an experimental temperature dependence of the Oi
diffusion constant in Si crystals (T=350 - 1200 C). Hydrostatic pressure (P<80
kbar) results in a linear decrease of the diffusion barrier (dEa/dP = -4.38
10(-3) eV kbar-1 for Si crystals). The calculated pressure dependence of Oi
diffusivity in silicon crystals agrees well with the pressure enhanced initial
growth of oxygen-related thermal donors.Comment: First Cadres Workshop 2004. 6 pages, 2 figure
Coronagraph focal-plane phase masks based on photonic crystal technology: recent progress and observational strategy
Photonic crystal, an artificial periodic nanostructure of refractive indices, is one of the attractive technologies for coronagraph focal-plane masks aiming at direct imaging and characterization of terrestrial extrasolar planets. We manufactured the eight-octant phase mask (8OPM) and the vector vortex coronagraph (VVC) mask very precisely using the photonic crystal technology. Fully achromatic phase-mask coronagraphs can be realized by applying appropriate polarization filters to the masks. We carried out laboratory experiments of the polarization-filtered 8OPM coronagraph using the High-Contrast Imaging Testbed (HCIT), a state-of-the-art coronagraph simulator at the Jet Propulsion Laboratory (JPL). We report the experimental results of 10-8-level contrast across several wavelengths over 10% bandwidth around 800nm. In addition, we present future prospects and observational strategy for the photonic-crystal mask coronagraphs combined with differential imaging techniques to reach higher contrast. We proposed to apply the polarization-differential imaging (PDI) technique to the VVC, in which we built a two-channel coronagraph using polarizing beam splitters to avoid a loss of intensity due to the polarization filters. We also proposed to apply the angular-differential imaging (ADI) technique to the 8OPM coronagraph. The 8OPM/ADI mode mitigates an intensity loss due to a phase transition of the mask and provides a full field of view around central stars. We present results of preliminary laboratory demonstrations of the PDI and ADI observational modes with the phase-mask coronagraphs
Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces
Relaxed atomic geometries and chemisorption energies have been calculated for
the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces.
We employ density-functional theory, together with a pseudopotential for Si,
and apply the generalized gradient approximation by Perdew and Wang to the
exchange-correlation functional. We find the double-atomic-height rebonded D_B
step, which is known to be stable on the clean surface, to remain stable on
partially hydrogen-covered surfaces. The H atoms preferentially bind to the Si
atoms at the rebonded step edge, with a chemisorption energy difference with
respect to the terrace sites of >sim 0.1 eV. A surface with rebonded single
atomic height S_A and S_B steps gives very similar results. The interaction
between H-Si-Si-H mono-hydride units is shown to be unimportant for the
calculation of the step-edge hydrogen-occupation. Our results confirm the
interpretation and results of the recent H_2 adsorption experiments on vicinal
Si surfaces by Raschke and Hoefer described in the preceding paper.Comment: 13 pages, 8 figures, submitted to Phys. Rev. B. Other related
publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm
High thyrotropin is critical for cardiac electrical remodeling and arrhythmia vulnerability in hypothyroidism
Background: Hypothyroidism, the most common endocrine disease, induces cardiac electrical remodeling that creates a substrate for ventricular arrhythmias. Recent studies report that high thyrotropin (TSH) levels are related to cardiac electrical abnormalities and increased mortality rates. The aim of the present work was to investigate the direct effects of TSH on the heart and its possible causative role in the increased incidence of arrhythmia in hypothyroidism. Methods: A new rat model of central hypothyroidism (low TSH levels) was created and characterized together with the classical propylthiouracil-induced primary hypothyroidism model (high TSH levels). Electrocardiograms were recorded in vivo, and ionic currents were recorded from isolated ventricular myocytes in vitro by the patch-clamp technique. Protein and mRNA were measured by Western blot and quantitative reverse transcription polymerase chain reaction in rat and human cardiac myocytes. Adult human action potentials were simulated in silico to incorporate the experimentally observed changes. Results: Both primary and central hypothyroidism models increased the L-type Ca2+ current (ICa-L) and decreased the ultra-rapid delayed rectifier K+ current (IKur) densities. However, only primary but not central hypothyroidism showed electrocardiographic repolarization abnormalities and increased ventricular arrhythmia incidence during caffeine/dobutamine challenge. These changes were paralleled by a decrease in the density of the transient outward K+ current (Ito) in cardiomyocytes from animals with primary but not central hypothyroidism. In vitro treatment with TSH for 24 hours enhanced isoproterenol-induced spontaneous activity in control ventricular cells and diminished Ito density in cardiomyocytes from control and central but not primary hypothyroidism animals. In human myocytes, TSH decreased the expression of KCND3 and KCNQ1, Ito, and the delayed rectifier K+ current (IKs) encoding proteins in a protein kinase A–dependent way. Transposing the changes produced by hypothyroidism and TSH to a computer model of human ventricular action potential resulted in enhanced occurrence of early afterdepolarizations and arrhythmia mostly in primary hypothyroidism, especially under b-adrenergic stimulation. Conclusions: The results suggest that suppression of repolarizing K+ currents by TSH underlies most of the electrical remodeling observed in hypothyroidism. This work demonstrates that the activation of the TSHreceptor/protein kinase A pathway in the heart is responsible for the cardiac electrical remodeling and arrhythmia generation seen in hypothyroidism.Fil: Fernandez Ruocco, Maria Julieta. Universidade Federal do Rio de Janeiro; Brasil. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigaciones Cardiovasculares "Dr. Horacio Eugenio Cingolani". Universidad Nacional de La Plata. Facultad de Ciencias Médicas. Centro de Investigaciones Cardiovasculares "Dr. Horacio Eugenio Cingolani"; ArgentinaFil: Gallego, Monica. Universidad del País Vasco; EspañaFil: Rodriguez de Yurre, Ainhoa. Universidade Federal do Rio de Janeiro; Brasil. Universidad del País Vasco; EspañaFil: Zayas Arrabal, Julian. Universidad del País Vasco; EspañaFil: Echeazarra, Leyre. Universidade Federal do Rio de Janeiro; BrasilFil: Alquiza, Amaia. Universidad del País Vasco; EspañaFil: Fernández López, Victor. Universidad del País Vasco; EspañaFil: Rodriguez Robledo, Juan M.. Universidad del País Vasco; EspañaFil: Brito, Oscar. Instituto Nacional de Cardiologia; BrasilFil: Schleier, Ygor. Universidade Federal do Rio de Janeiro; BrasilFil: Sepúlveda, Marisa Noemí. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigaciones Cardiovasculares "Dr. Horacio Eugenio Cingolani". Universidad Nacional de La Plata. Facultad de Ciencias Médicas. Centro de Investigaciones Cardiovasculares "Dr. Horacio Eugenio Cingolani"; ArgentinaFil: Oshiyama, Natalia F.. University of Campinas. Center for Biomedical Engineering; BrasilFil: Vila Petroff, Martin Gerarde. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigaciones Cardiovasculares "Dr. Horacio Eugenio Cingolani". Universidad Nacional de La Plata. Facultad de Ciencias Médicas. Centro de Investigaciones Cardiovasculares "Dr. Horacio Eugenio Cingolani"; ArgentinaFil: Bassani, Rosana A.. University of Campinas. Center for Biomedical Engineering; BrasilFil: Medei, Emiliano H.. Universidade Federal do Rio de Janeiro; BrasilFil: Casis, Oscar. Universidad del País Vasco; Españ
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