Using the first-principles full-potential linearized augmented plane-wave method based on
density functional theory, we have investigated the electronic structure and magnetism of …

We use a density-functional-theory (DFT) approach with a modified Becke-Johnson
exchange plus local density approximation (LDA) correlation potential (mBJLDA)(semi-local …

First-principles full-potential linearized augmented plane-wave method is used to investigate
the electronic structure and magnetic properties of hypothetical zinc-blende and rocksalt LiS …

The electronic and magnetic properties of the half-Heusler compounds of NaKZ (Z= N, P, As,
and Sb) are investigated on the basis of density functional theory. The spin-polarized …

Recent theoretical studies indicate that metastable rocksalt CaN, SrN, and BaN exhibit half-
metallic ferromagnetism (Volnianska and Boguslawski 2007 Phys. Rev. B 75 224418; Gao …

We report a systematic investigation on the structural and magnetic properties of molecular-
beam epitaxial growth of CrTe thin films with different layer thicknesses and Cr∕ Te flux …

The electronic and magnetic properties of CsS in CsCl structure have been investigated.
Comparisons between the total energies of CsS in different structures such as CsCl, zinc …

The electronic structure, magnetic and elastic properties of Ir 2 MnSi full-Heusler compound
is studied within the framework of Density Functional Theory (DFT). The ferromagnetic (FM) …

The first-principle calculations have been performed to investigate the zinc-blende
compounds of alkaline elements with the Bi atom to find new half-metallic ferromagnets. It is …

Pure MnN and (Ga, Mn) N alloys are investigated using the ab initio generalized gradient
approximation+ U (GGA+ U) or the hybrid-exchange density-functional (B3LYP) methods …