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 …

An analytical bond-order potential for GaAs is presented, that allows one to model a wide
range of properties of GaAs compound structures, as well as the pure phases of gallium and …

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 …

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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 …

Publisher Summary Interaction between two material surfaces in a real environment is a
complex process that may involve material fracture, deformation, mechanochemical …

An SC16 phase of GaAs has been observed at high pressure. The phase is obtained by
heating the high-pressure Cmcm phase to above∼ 400 K at∼ 14 GPa and is found to be …

The pressure-induced polymorphism of binary octect compounds has long been considered
a settled problem although the possible atomic disordering of some phases remains a …

High-pressure has been widely utilized to improve material performances such as thermal
conductivity κ and interfacial thermal conductance G. Gallium arsenide (GaAs) as a …