相关论文: Electronic properties of hexagonal tungsten monoca…

First-principles FLAPW-GGA calculations have been performed with the purpose to determine the peculiarities of the structural, electronic, magnetic properties and stability for a family of related ether carbides M3W3C and M6W6C (where M= Fe…

First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…

We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to…

Electronic and lattice properties of MgB{$_2$} under uniaxial and hydrostatic compression are calculated. Lattice properties are optimized automatically by using the first-principles molecular dynamics (FPMD) method. Features of the…

We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…

We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…

We perform high quality, first principles calculations of the properties of Pb and Tl isolated monolayers. Among these, we consider the equilibrium lattice constant, the two dimensional compressibilities and the electronic density.…

Multiple spin density waves and related vortex-type magnetic structures in the itinerant electron system with inversion symmetry have been investigated on the basis of the Hubbard model and the generalized Hartree-Fock approximation…

The structural, elastic, magnetic properties, as well as electronic structure and chemical bonding picture of new oxide 3d1-perovskite BaVO3, recently synthesized, were systematically investigated involving the first-principles FLAPW-GGA…

We have undertaken a study of diluted magnetic semiconductors $Ga_{1-x}Mn_{x}N$ and $Ga_{1-x}Cr_{x}N$ with $x=0.0625, 0.125$, using the all electron linearized augmented plane wave method (LAPW) for different configurations of Mn as well as…

We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…

We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…

We formulate a Swendsen-Wang-like version of the geometric cluster algorithm. As an application,we study the hard-core lattice gas on the triangular lattice with the first- and the second-neighbor exclusions. The data are analyzed by…

We systematically investigate the electronic structure and magnetic properties of two dimensional (2D) MPX$_3$ (M= V, Cr, Mn, Fe, Co, Ni, Cu, Zn, and X = S, Se, Te) transition metal chacogenophosphates to examine their potential role as…

The lanthanide orthoborates, $Ln$BO$_3$, $Ln$ = Gd, Tb, Dy, Ho, Er, Yb crystallise in a monoclinic structure with the magnetic $Ln^{3+}$ forming an edge-sharing triangular lattice. The triangles are scalene, however all deviations from the…

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,…

The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange-correlation potential (FLAPW-GGA) is used to predict the electronic and elastic properties of the newly discovered…

Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…

In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…

ZrW2O8 exhibits isotropic negative thermal expansions over its entire temperature range of stability, yet so far its physical properties and mechanism have not been fully addressed. In this article, the electronic structure, elastic,…