相关论文: A first-principles characterization of the structu…

We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…

Ce(O,F)Sb(S,Se)2 single crystals were successfully grown using a CsCl/KCl flux method. The obtained crystals have a plate-like shape with the typical size of 1-2 mm and well-developed ab-plane, which enables X-ray single crystal structural…

An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…

Band structure, Fermi surface, and phonon dispersions of noncentrosymmetric B20-type RhGe are calculated ab initio for the first time and their evolution with increasing pressure is investigated. We consider in detail symmetry-conditioned…

We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…

We study the electroacoustic properties of aluminum scandium nitride crystals Al$_{1-x}$Sc$_x$N with the metastable wurtzite structure by means of first-principles calculations based on density functional theory. We extract the material…

Superconductivity in sulfur superhydride H$_{3}$S under extreme pressures has been explained theoretically, but it requires a peaked concentration of the electronic density of states (DOS), which has been found in first-principles…

The optical conductivity [$\sigma(\omega)$] spectra of alkaline-earth-filled skutterudites with the chemical formula $A^{2+}M_{4}$Sb$_{12}$ ($A$ = Sr, Ba, $M$ = Fe, Ru, Os) and a reference material La$^{3+}$Fe$_{4}$Sb$_{12}$ were obtained…

The ground state band structure, magnetic moments, charges and population numbers of electronic shells of Cu and Fe atoms have been calculated for chalcopyrite CuFeS2 using density functional theory. The comparison between our calculation…

First principle calculations have been performed to understand the experimentally observed size sensitive variations in the characteristics of heat capacities of gallium clusters [G. A. Breaux {\it et. al.} J. Am. Chem. Soc., {\bf 126},…

The electronic structure of the ferromagnetic material CeRh$_{3}$B$_{2}$ is studied by means of first-principles calculations with an emphasis on the treatment of localized $4f$ states around Ce. Via the construction of an effective spin…

We present the electronic and magnetic structure calculations of VCl3, VBr3, CrCl3 and CrBr3. The results are obtained by density functional theory with plane wave basis sets. The trihalides generally optimize either in trigonal or…

The first three electronically excited states in the alkaline-earth-metal atoms magnesium, calcium, and strontium comprise the (nsnp) triplet P^o_J (J=0,1,2) fine-structure manifold. All three states are metastable and are of interest for…

Various ternary chalcogenide systems and their properties are one of the hot topics for researchers nowadays. In this article, one of the ternary chalcogenide compounds, CdTl2Te4 is studied including its electronic structures and optical…

In this paper, the structural, electronic and magnetic properties of the GdSn$_3$, CmSn$_3$ and Gd$_x$Cm$_{1-x}$Sn$_3$ compounds ($x = 0.25$, $0.5$ and $0.75$) were studied using the full-potential linearized augmented plane wave method,…

This review discusses and compares electronic spectra of new iron-based high-temperature superconductors (HTSC), as well as a number of chemically similar compounds. Particular attention is payed to iron chalcogenide K_{1-x}Fe_{2-y}Se_2,…

Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point,…

We report on the high-pressure synthesis of a CrS$_2$ phase in the form of single-crystalline nanorods. A structural refinement of Precession Electron Diffraction Tomography data confirms the nominal CrS$_2$ composition and unveils a…

X-ray diffraction experiments were performed on polycrystalline and single-crystal specimens of Ce$_{2}$Fe$_{17}$ at temperatures between 10 K and 300 K. Below $T_{\mathrm{t}}$ = 118$\pm$2 K, additional weak superstructure reflections were…

The chalcogenide perovskite BaZrS$_3$ has strong visible light absorption and high chemical stability, is nontoxic, and is made from earth-abundant elements. As such, it is a promising candidate material for application in optoelectronic…