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 developed a method for crystal structure prediction from “scratch” through particle-
swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is …

We present the results of a first-principles theoretical study of the relative stability of several
structural phases of the group–III nitrides AlN, GaN, and InN that complements the picture of …

Publisher Summary This chapter discusses structural transitions in the group IV, III–V, and II–
VI semiconductors under pressure. The most preferred technique of structural transitions is …

High-pressure phases of group IV and III-V semiconductors - IOPscience Skip to content
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Most of the group IV, III-V, and II-VI compounds crystallize in semiconductor structures under
ambient conditions. Upon application of pressure, they undergo structural phase transitions …

Particle Swarm Optimization (PSO), a population based technique for stochastic search in a
multidimensional space, has so far been employed successfully for solving a variety of …

We have performed first principles total-energy calculations based on the full-potential
augmented plane-wave plus local orbitals (FP-LAPW+ lo) method in order to investigate the …

Many high-pressure phases of the III-V and II-VI semiconductors have been believed to have
the diatomic equivalent of the (tetragonal) β-tin structure. Recent work has shown this to be …

The structural phase transformations of CdS and CdSe under high pressure are studied by
using the local approximation to the density functional theory, and the one‐electron …