First principles calculations were performed to study the structural, elastic, and bonding properties of hcp ZrxTi1-x binary alloy. The special quasi…

The electronic structure and magnetism of LiFeO$_{2}$Fe$_{2}$Se$_{2}$ are investigated using the first-principle calculations. The ground state is N$…

The electronic and magnetic properties of BaTi$_{2}$As$_{2}$O have been investigated using both the first-principles and analytical methods. The full…

For a newly discovered iron-based high T_c superconducting parent material KFe2Se2, we present an effective three-dimensional five-orbital tight-bind…

The electronic structure and magnetism of a new magnetic intercalation compound (Li0.8Fe0.2)OHFeSe are investigated theoretically. The electronic str…

In this paper we investigate the electronic and magnetic properties of K$_{x}$Fe$_{2-y}$Se$_{2}$ materials at different band fillings utilizing the m…

Normally $4d$ or $5d$ transition metals are in a low-spin state. Here using first-principles calculations, we report on a rare case of a high-spin $S…

Competition of crystal field splitting and Hund's rule coupling in magnetic metal-insulator transitions of half-filled two-orbital Hubbard model is i…

The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron d…

We present electronic and magnetic properties of a honeycomb compound In$_{3}$Cu$_{2}$VO$_{9}$ in this paper. We find that the parent phase is a char…

We present the orbital resolved electronic properties of structurally distorted 1T-TaS2 monolayers. After optimizing the crystal structures, we obtai…

The understanding of the kinetic properties of hydrogen (isotopes) adatoms on graphene is important in many fields. The kinetic properties of hydroge…

The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storage media is studied using first-principles density functional theory. The …

In this paper we explore the magnetic and orbital properties closely related to a tetragonal-orthorhombic structural phase transition in iron pnictid…

The thermodynamic and kinetic properties of hydrogen adatoms on graphene are important to the materials and devices based on hydrogenated graphene. H…

Using configuration-state-constrained electronic structure calculations based on the generalized gradient approximation plus Hubbard U method, we sou…

The electronic and magnetic properties of the new hydride superconductor CaFeAsH, which superconducts up to 47 K when electron-doped with La, and the…

The magnetic properties of NaVO2 are investigated using full-potential linearized augmented plane wave method. We perform calculations for three stru…

The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory cal…

We present the influence of spin correlation on the metal-insulator transitions (MIT) in two-orbital Hubbard models by the Kotliar-Ruckenstein slave-…

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