Ab initio calculations of the phonon and thermal properties of a (GaAs)(1)/(AlAs)(1) superlattice and comparing them with the Ga0.5Al0.5As alloy

摘要

In this paper the structural, phonon and thermal properties of a (GaAs)(1)/(AlAs)(1) superlattice have been investigated and compared with the phonon and thermal properties of a Ga0.5Al0.5As alloy and the bulks of GaAs and AlAs. The Debye temperature and the specific heats at constant pressure and volume have been calculated in the temperatures range of 0 K to 1000 K and at the pressure of 0 GPa. It has been observed that the phonon density of state diagram and the thermal properties of the (GaAs)(1)/(AlAs)(1) superlattice are similar to that of the Ga0.5Al0.5As alloy, but the Debye temperature and specific heat of the (GaAs)(1)/(AlAs)(1) superlattice are a little higher than those of the Ga0.5Al0.5As alloy, because it has a structure with lower symmetry. (C) 2017 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B.V. All rights reserved.