相关论文: First principles investigation of structural, elec…

The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…

The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under…

Structural, elastic, electronic and optical properties of laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated by using the first principle calculations. These calculations stand on density functional…

In this paper we report comprehensive experimental and theoretical investigation of magnetic and electronic properties of the intermetallic compounds Pr2Fe17 and Gd2Fe17. For the first time electronic structure of these two systems was…

We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…

The optical and electronic properties of Mg-Ti hydrides are studied using first-principles density functional theory. Dielectric functions are calculated for MgxTi(1-x)H2 with compositions x = 0.5, 0.75, and 0.875. The structure is that of…

The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…

The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…

We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2, using first principles density functional theory and GW…

The electronic and the optical properties of metallic nitride (MN) monolayers are studied using a DFT formalism. In most of these monolayers, the electron density of the metallic atoms is much higher than that of the nitride atoms, and…

Characterization of the first ever laboratory produced metallic hydrogen sample relies on measurements of optical spectra. Here we present first-principles calculations of the reflectivity of hydrogen between 400 and 600 GPa in the…

LaRh2X2 (X = Al, Ga, In) compounds crystallize in a tetragonal layered ThCr2Si2-type structure and belong to a family of low critical temperature superconductors. Using first-principles density functional theory calculations implemented in…

A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the firstprinciples pseudopotential plane-wave method within the generalized gradient approximation. We have calculated the structural,…

We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…

To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice…

We investigate the electronic structure, dielectric and optical properties of bismuth tellurohalides BiTeX (X = I, Cl, Br) by means of all-electron density functional theory. In particular, we present the ab initio conductivities and…

The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave method based on the density functional theory within the…

First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…

A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The energy band…

The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…