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$_3$, $\beta$-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, La4Re6O$19, Pb6Re6O19, Sr2Re3O9 and Bi3Re3O11, were synthesized by a hydrothermal method. Their crystal structures can be regarded as a network of three-dimensional orthogonal-dimer lattice of edge-shared ReO6 octahedra. All of them exhibit small magnitude of Pauli paramagnetism, indicating metallic electronic states without strong electron correlations. The resistivity of these rhenates, except Bi3Re3O11, have a temperature dependence of$rho(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 $2.5$ 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 $\sim 2.5$ 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

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

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

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

Probing the Universality of Topological Defect Formation in a Quantum Annealer: Kibble-Zurek Mechanism and Beyond

The number of topological defects created in a system driven through a quantum phase transition exhibits a power-law scaling with the driving time. This universal scaling law is the key prediction of the Kibble-Zurek mechanism (KZM), and testing it using a hardware-based quantum simulator is a coveted goal of quantum information science. Here we provide such a test using quantum annealing. Specifically, we report on extensive experimental tests of topological defect formation via the one-dimensional transverse-field Ising model on two different D-Wave quantum annealing devices. We find that the quantum simulator results can indeed be explained by the KZM for open-system quantum dynamics with phase-flip errors, with certain quantitative deviations from the theory likely caused by factors such as random control errors and transient effects. In addition, we probe physics beyond the KZM by identifying signatures of universality in the distribution and cumulants of the number of kinks and their decay, and again find agreement with the quantum simulator results. This implies that the theoretical predictions of the generalized KZM theory, which assumes isolation from the environment, applies beyond its original scope to an open system. We support this result by extensive numerical computations. To check whether an alternative, classical interpretation of these results is possible, we used the spin-vector Monte Carlo model, a candidate classical description of the D-Wave device. We find that the degree of agreement with the experimental data from the D-Wave annealing devices is better for the KZM, a quantum theory, than for the classical spin-vector Monte Carlo model, thus favoring a quantum description of the device. Our work provides an experimental test of quantum critical dynamics in an open quantum system, and paves the way to new directions in quantum simulation experiments