Advances in the accuracy and efficiency of first-principles electronic structure calculations
have allowed detailed studies of the energetics of materials under high pressures. At the …

We have performed ab initio self-consistent calculations based on the full potential linear
augmented plane-wave method with the generalized gradient approximation to investigate …

A theoretical study of structural and electronic properties of boron compounds BN, BP, BAs
and BSb is presented, using the full potential linearized augmented plane wave method. In …

The effect of high-pressures on the structural and elastic properties of XP zinc-blende
compounds, with X= B, Al, Ga and In, has been investigated using the full-potential …

A density-functional theory study of structural and electronic properties of III-arsenide
compounds BAs, AlAs, GaAs and InAs, is presented. For the exchange-correlation potential …

We have carried out a first‐principles total‐energy calculation of the structural and the elastic
properties for the series of boron compounds BP, BAs, and BSb. We have applied the …

We have performed an ab initio investigation for a series of boron compounds, BP, BAs, and
BSb, and have compared their structural and electronic properties with those of c-BN. The …

We use density functional theory and different forms of the exchange-correlation
approximation to calculate the structural and electronic properties of tetrahedrally …

The superdense hexagonal boron pnictides BX (X= As, Sb, Bi), whose structures are formed
by distorted tetrahedra and characterized by a quartz-derived (qtz) topology, have been …

Exchange correlation (XC) energy functionals play a vital role in the efficiency of density
functional theory (DFT) calculations, more soundly in the calculation of fundamental …