相关论文: Electronic origin of the orthorhombic Cmca structu…
The electronic structures of SmX (X=N, P, As, Sb, Bi, O, S, Se, Te, Po)compounds are calculated using the self-interaction corrected local-spin density approximation. The Sm ion is described with either five or six localized $f$-electrons…
Electronic structure calculation were used to predict a new material for spintronic applications. Co2Mn0.5Fe0.5Si is one example which is stable against on-site correlation and disorder effects due to the position of the Fermi energy in the…
We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…
We have compared the ground-state energy of several observed or proposed " 2 \sqrt{2} x 2 \sqrt{2} oxygen (O) ordered superstructures " (from now on HS), with those of "chain superstructures" (CS) (in which the O atoms of the basal plane…
The conformation space of cyclooctane, a ringlike organic molecule comprising eight carbon atoms, is a two-dimensional algebraic variety, which has been studied extensively for more than 90 years. We propose a cell structure representing…
The high-pressure phases of solid hydrogen are of fundamental interest and relevant to the interior of giant planets; however, knowledge of these phases is far from complete. Particle swarm optimization (PSO) techniques were applied to a…
Semimetals exhibit intriguing characteristics attributed to the coexistence of both electrons and holes. In rhombohedral multilayer graphene, a strong trigonal warping effect gives rise to a semi-metallic state near the Fermi surface,…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
Two new transition-metal tellurium oxy-chlorides of the general formula Ni_5(TeO_3)_4X_2 (X=Cl, Br) have been isolated during the investigation of the ternary phase diagram NiO-NiCl2-TeO2. They crystallize in the monoclinic system, space…
The electronic structure of the enigmatic iron-based superconductor FeSe has puzzled researchers since spectroscopic probes failed to observe the expected electron pocket at the $Y$ point in the 1-Fe Brillouin zone. It has been speculated…
Electrides are special ionic solids with excess cavity-trapped electrons serving as anions. Despite the extensive studies on electrides, the interplay between electrides and magnetism is not well understood due to the lack of stable…
Based on the metastable electron-pair energy band in a two-dimensional (2D) periodic potential obtained previously by Hai and Castelano [J. Phys.: Condens. Matter 26, 115502 (2014)], we present in this work a Hamiltonian of many electrons…
We have performed a photoemission spectroscopy (PES) study of CeM2Al10 (M = Fe, Ru, and Os) to directly observe the electronic structure involved in the unusual magnetic ordering. Soft X-ray resonant (SXR) PES provides spectroscopic…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of…
The candidate magnetoelectric Pb3Mn7O15 has a structure consisting of 1/3 filled Kagome layers linked by ribbons of edge-sharing octahedra in the stacking direction. Previous reports have indicated a complex hexagonal-orthorhombic…
Previously known to form only under high pressure synthetic conditions, here we report that the T'-type 214-structure cuprate based on the rare earth atom Tb is stabilized for ambient pressure synthesis through partial substitution of Pd…
X-ray and electron diffraction measurements on the metal-insulator (M-I) transition compound PrRu$_4$P$_{12}$ have revealed the emergence of a periodic ordering of charge density around the Pr atoms. It is found that the ordering is…
The electronic structures of Sr_{14-x}Ca_{x}Cu24O41 are calculated within the local density approximation. Around the Fermi energy there exist quasi-one-dimensional bands originated from the ladder and chain layers. The nearest-neighbor…