Over the past decade, topological materials—in which the topology of electron bands in the
bulk material leads to robust, unconventional surface states and electromagnetism—have …

Similar to GaN and SiC semiconductors, GaC may be a potential semiconductor because of
the mixed elemental features of Ga and C. Unfortunately, the phase stability and mechanical …

To adjust the balance between the strength and ductility of high-temperature material, we
apply the first-principles calculations to explore the structural feature, elastic modulus and …

Gallium nitride (GaN) is a promising semiconductor material for the application of the high
power electronic, optoelectronic, laser diodes, etc. The previous works have been focused …

We have studied structural, elastic, dielectric, vibrational, and piezoelectric properties of rock-
salt and zinc-blende Mg alkaline earth chalcogenides (MgS, and MgSe) by using the plane …

The electronic structure of the (Ga, Mn) As,(Ga, Mn) N, and (Ga, Gd) N, diluted magnetic
semiconductors (DMSs) were investigated theoretically from first principles, using the fully …

A theoretical study of structural and electronic properties of the GaN compound is presented
using the first-principles full-potential augmented plane wave approach within the …

Ab initio total energy calculations have been carried out to study pressure-induced wurtzite
and zinc-blende to rocksalt phase transformation in AlN and GaN. The effects of d electrons …

The present work aims to investigate the structural phase stability and thermodynamic
properties of aluminium nitride with cubic zinc-blende structure at normal and high …

We report on first-principles studies to investigate the zone-centre optical phonons and
polaron properties in zinc-blende Al x Ga 1− x N alloys over the whole compositional range …