Related papers: First-principle study on bulk and (1 1 1) surface …
Employing first-principle electronic structure calculations, we study the magnetic and electronic properties of the XY (X= Mg, Ca, Sr and Y= N, P, As, Sb) compounds crystallizing in the zincblende structure. The Ca and Sr alkaline-earth…
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 investigate the electronic structures and magnetic properties of RbSe and CsTe compounds in CsCl, RS and ZB structures by using first-principles calculation. It is shown that these two compounds exhibit half-metallic ferromagnetism with…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
The stability of ferromagnetism at the surface at finite temperatures is investigated within the strongly correlated Hubbard model on a semi-infinite lattice. Due to the reduced surface coordination number the effective Coulomb correlation…
The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…
We have investigated the structural, mechanical, electronic and optical properties of Rb-based cubic perovskite RbBaX$_3$ (X = F, Cl, Br, I) under hydrostatic pressure, using first-principle density functional theory (DFT). All RbBaX$_3$…
We employ ab-initio electronic structure calculations and study the magnetic properties of CaN and SrN compounds crystallizing in the rocksalt structure. These alkaline-earth metal mononitrides are found to be half-metallic with a total…
The bulk and surface electronic structure of MoAlB(010) is studied by a combination of angle-resolved photoemission spectroscopy and density functional calculations. The observed bulk Fermi-level crossings agree with the previously reported…
Using first-principles calculations in combination with special quasirandom structure and occupation control matrix methods, we study the magnetic ordering and the effect of pressure on manganese sulfide polymorphs. At ambient conditions,…
Using full-potential linear augmented plane wave method (FP-LAPW) and the density functional theory, we have carried out a systematic investigation of the electronic, magnetic, and cohesive properties of the chalcogenide CrTe in three…
The electronic and magnetic properties of ferromagnetic doped manganites are investigated by means of model tight-binding and \textit{ab initio} self-interaction corrected local spin density approximation calculations. It is found that the…
First-principles methods have recently established themselves in the field of photocathode research to provide microscopic, quantum-mechanical characterization of relevant materials for electron sources. While most of the existing studies…
In this comment on 'First-principles studies on magnetic properties of rocksalt structure MC(M=Ca, Sr, and Ba) under pressure'[Appl. Phys. Lett. 98, 182501 (2011)]" we found that their results of the original paper are from nonconverged…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…
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…
In this paper we establish a connection between the bulk topological structure and the magnetic properties of drumhead surface states of nodal loop semimetals. We identify the magnetic characteristics of the surface states and compute the…
We introduce new type of ferromagnets, CaN and SrN, which were designed using first-principles calculations. These are half-metallic ferromagnets and they have magnetic moments of 1 $\mu_{\rm B}$ per chemical formula unit. Out of the…
Existence of ferromagnetism in bulk calcium compounds is discovered theoretically. First-principles calculations of calcium phosphide, calcium arsenide and calcium antimonide in the zinc-blende structure have been performed to show the…