Native point defects control many aspects of semiconductor behavior. Such defects can be
electrically charged, both in the bulk and on the surface. This charging can affect numerous …

Cubic boron nitride (c-BN) thin films are of significant interest because of their diamond like
structure and properties. c-BN shows high thermal conductivity, chemical inertness against …

Encapsulating transition‐metal nanoparticles inside carbon nanotubes (CNTs) or spheres
has emerged as a novel strategy for designing highly durable nonprecious‐metal catalysts …

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 …

First-principle calculations have been executed to examine the optical and electronic
properties of two-dimensional GaN/BAs heterostructures with three possible stacking orders …

Boron arsenide, the typically ignored member of the Group-III–V arsenide series BAs-AlAs-
GaAs-InAs is found to resemble silicon electronically: its Γ conduction-band minimum is p …

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

First-principles calculations have been used to investigate the structural and electronic
properties of boron ternary alloys (BNxP1− x, BNxAs1− x and BPxAs1− x) using full potential …