相关论文: Self-vacancies in Gallium Arsenide: an ab initio c…

Small single crystals of Ga2(SexTe1-x)3 semiconductors, for x = 0.1, 0.2, 0.3, were obtained via modified Bridgman growth techniques. High-resolution powder x-ray diffractometry confirms a zincblende cubic structure, with additional…

Using a combination of density functional theory calculations with an on-site Coulomb repulsion term (DFT+$U$) and Boltzmann transport theory within the constant relaxation time approximation, we explore the effect of oxygen vacancies on…

We present an extensive first-principles database of solute-vacancy, homoatomic, heteroatomic solute-solute, and solute-solute-vacancy binding energies of relevant alloying elements in aluminum. We particularly focus on the systems with…

We study the stability and universal behaviour of the ionization energy of N-electron atoms with nuclear charge Z in the anionic domain (Z<N), considering the nuclear charge Z as an arbitrary (non-integral) parameter. HF and CISD ground…

We study the self energy of a charged particle located in a static D-dimensional gravitational field. We show that the energy functional for this problem is invariant under an infinite dimensional (gauge) group of transformations…

Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…

We study adiabatic oscillations of rotating self-gravitating gaseous stars in mathematically rigorous manner. The internal motion of the star is supposed to be governed by the Euler-Poisson equations with rotation of constant angular…

The influence of vacancies in the $C$ sub-lattice of $MgCNi_{3}$, on its structural, electronic and magnetic properties are studied by means of the density-functional based Korringa-Kohn-Rostoker Green's function method formulated in the…

The structure and dynamical properties of the Fe$_3$Si/GaAs(001) interface are investigated by density functional theory and nuclear inelastic scattering measurements. The stability of four different atomic configurations of the…

Alfven Eigenmodes are destabilized at the DIII-D pedestal during transient beta drops in high poloidal beta discharges with internal transport barriers (ITBs), driven by n=1 external kink modes, leading to energetic particle losses. There…

Defects are believed to play a fundamental role in the supersolid state of 4He. We have studied solid 4He in two dimensions (2D) as function of the number of vacancies n_v, up to 30, inserted in the initial configuration at rho = 0.0765…

The charge response in the barium vanadium sulfide (BaVS3) single crystals is characterized by dc resistivity and low frequency dielectric spectroscopy. A broad relaxation mode in MHz range with huge dielectric constant ~= 10^6 emerges at…

Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…

We present all-electron density functional study of the geometry, electronic structure, vibrational modes, polarizabilities as well as the infrared and Raman spectra of fullerene-like arsenic cages. The stability of As$_n$ cages for sizes…

We propose, based on ab initio calculations, that the ground state (001) surface of $\alpha$-Ga should be covered by two layers of GaIII, a denser phase which is stable in the bulk only at high pressure and temperature. We discuss how this…

We perform 3D radiation hydrodynamic local shearing box simulations to study the outcome of gravitational instability (GI) in optically thick Active Galactic Nuclei (AGN) accretion disks. GI develops when the Toomre parameter QT \leq 1, and…

Wurtzite ferroelectrics (e.g., $\mathrm{Al_{0.93}B_{0.07}N}$) are being explored for high-temperature and emerging near-, or in-compute, memory architectures due to the material advantages offered by their large remanent polarization and…

Many complex intermetallic structures possess cage-like environments that can host additional guest atoms. In Al$_{10}$V, these atoms give rise to low-frequency, localized vibrations (Einstein modes) that dominate the thermodynamic response…

The electronic structures of substitutional rare-earth (RE) impurities in GaAs and cubic GaN are calculated. The total energy is evaluated with the self-interaction corrected local spin density approximation, by which several configurations…

Electronic and magnetic properties of Ga$_{1-x}$Mn$_{x}$As, obtained from first-principles calculations employing the hybrid HSE06 functional, are presented for $x=6.25\%$ and $12.5\%$ under pressures ranging from 0 to 15 GPa. In agreement…