相关论文: Total energy differences between SiC polytypes rev…

The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as…

Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…

We apply an Ising-type model to estimate the band gaps of the polytypes of group IV elements (C, Si, and Ge) and binary compounds of groups: IV-IV (SiC, GeC, and GeSi), and III-V (nitride, phosphide, and arsenide of B, Al, and Ga). The…

We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account…

Cubic silicon carbide phonon thermal conductivity has been calculated using anharmonic phonon analysis. The atomic interaction model was built using displacement-force data obtained with the High Efficiency Configuration Space Sampling…

Path-integral molecular dynamics simulations in the isothermal-isobaric (NPT) ensemble have been carried out to study the dependence of the lattice parameter of 3C-SiC upon isotope mass. This computational method allows a quantitative and…

A recent modification of the Perdew-Zunger self-interaction-correction (SIC) to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provided a framework for explicitly restoring unitary invariance to the expression for the…

We present the most accurate up-to-date theoretical values of the {2p_{1/2}}-{2s} and {2p_{3/2}}-{2s} transition energies and the ground-state hyperfine splitting in ${\rm Sc}^{18+}$. All two- and three-electron contributions to the energy…

In density functional theory (DFT) based total energy studies, the van der Waals (vdW) and zero-point vibrational energy (ZPVE) correction terms are included to obtain energy differences between polymorphs. We propose and compute a new…

Silicon carbide (SiC) is an attractive semiconductor material for applications in power electronic devices. However, fabrication of a high-quality SiC/SiO${}_2$ interface has been a challenge. It is well-known that there is a great…

The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional.…

Large scale calculations for the energy levels, transition rates, oscillator strengths, hyperfine interaction constants, Land\'e g$_J$ factors and isotope shifts have been performed for $1s^2$ and $1snl \: (n=2-8 $ and $l \leq (n-1) )$…

Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By…

This paper aims to critically review electrically active defects studied by junction spectroscopy techniques (deep-level transient spectroscopy and minority carrier transient spectroscopy) in the three most commonly used silicon carbide…

Atomic properties of S-like W are evaluated through a state-of-the-art method, namely, the multi-configuration Dirac-Hartree-Fock (MCDHF) method combined with the relativistic configuration interaction (RCI) approach. The level energies,…

Energy levels, radiative rates and lifetimes are reported for four S-like ions, namely Sc~VI, V VIII, Cr IX, and Mn~X. Two independent atomic structure codes, namely the general-purpose relativistic atomic structure package ({\sc grasp})…

Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for…

We present extensive multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction calculations including 106 states in doubly ionized silicon (Si III) and 45 states in triply ionized silicon (Si iv), which are important…

Ground state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the self-consistent field part of the calculations, the Hartree-Fock program Crystal has been used.…

Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…