The structural and electronic properties of cubic GaAs 1-xBi x alloys with bismuth concentration 0.0, 0.25, 0.50, 0.75 and 1.0 are studied using the 'special quasi-random structures' (SQS) approach of Zunger along with the ...

The X-ray diffraction for Li 0.50Co 0.25TiO(PO 4), was used as a starting point to perform structural optimization by minimizing the forces acting on the atoms. We have performed a comprehensive theoretical study of ...

A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The package is ...

We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO4(Ln= Sm, Eu, Gd and Dy) based on density-functional theory using the local density ...

Through the assist of the full-potential linear augmented plane wave (FPLAPW) method, the calculations of the electronic band structure, density of states, charge density, Fermi energy and regularity dependent dielectric ...

We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr 2ZnA2 (A=P, As and Sb) based on density-functional theory using the local density ...

KMF₃ (M = Mn, Fe, Co, Ni) compounds crystallize in the cubic perovskite structure with space group Pm3m (#221) at ambient conditions. Structural, chemical bonding, electronic and magnetic properties of these compounds are ...

Structural optimization of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid single crystal was performed by minimizing the forces which act on the atoms. The optimized geometry was used to perform the theoretical study of ...

We hereby are reporting the transition pressure at which lithium fluoride (LiF) compound transforms from direct band gap to indirect band gap insulator on the basis of FP-LAPW calculations. The fundamental band gap of LiF ...

Heusler alloys based thin-films often exhibit a degree of atomic disorder which leads to the lowering of spin polarization in spintronic devices. We present ab-initio calculations of atomic disorder effects on spin ...