We report on ab-initio DFT/FP-LAPW/TB-mBJ/GGA and LDA investigation of structural and
electronic properties of Mg x Zn 1− x O alloys in Würtzite (WZ), Rocksalt (RS) and Zinc …

Abstract Knowledge of the physical properties of a material is crucial to realising its practical
technological applications. In this regard, a study related to phase stability, transition …

The electronic structure, elastic and optical properties have been calculated for the novel
nonlinear optical (NLO) crystals BaQ 4 S 7 (Q= Ga, Al) using plane wave pseudo-potential …

We report on a theoretical investigation of energy band gaps of III-nitrides, InN, GaN, AlN
and their alloys, In x Ga 1-x N, In x Al 1-x N and Al x Ga 1-x N. Our theoretical framework is …

We present a structural and optical characterization of magnetoelastic zircon-type TmVO4 at
ambient pressure and under high pressure. The properties under high pressure have been …

Over the last two decades, perovskites have attracted researchers' attention due to their
fascinating physical properties for different components in the electronic industry. Here, we …

The present work aims to investigate the effect of strain on the optoelectronic properties of
GaNAsBi/GaAs (100) heterostructure by using the band anti-crossing model coupled with kp …

The electronic structure, band structure and optical properties of compounds GaAs (1− x) M
x (M= Fe, Cu), for x= 0. 25, 0.75, and 1 are discussed via Full-potential linearized augmented …

Structural and elastic properties of InN 1-x Bi x alloys in both zinc-blende and wurtzite
phases are studied by using first-principle calculations. Two different Bi-atom arrangements …

In this study, the structural and electronic properties of semiconductor Tl x Al1− x P alloys
were derived from minimum total energy by using Density Functional Theory with Local …