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 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 …

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Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed
using density functional theory computations and the ab initio random structure searching …

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 …

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 …

Four potential novel phases of AlP (Pmn2 1-AlP, Pbam-AlP, Pbca-AlP and bct-AlP) are
proposed in this study and the stabilities are verified by the enthalpy, independent elastic …

Ab initio restricted Hartree‐Fock method coupled with the large unit cell method is used to
determine the electronic structure and physical properties of aluminum phosphide (AlP) …

Structural and electronic parameters of zincblende GaAs are obtained from density-
functional-theory calculations utilizing an ab initio total energy pseudopotential technique …

The electronic structure of Ge, GaP and InP semiconductors under hydrostatic pressure
based on the empirical pseudopotential method have been reported. The pressure …