High-temperature and high-pressure thermophysical properties of AlP semiconducting material: A systematic ab initio study

Abstract

The finite temperature thermophysical quantities are one of the most important properties of solids and have become the subject of significant interdisciplinary interest in recent years. We report a detailed theoretical investigation on the equation of state (EoS) parameters, electronic polarizability and finite temperature thermophysical properties of aluminum phosphide using plane-wave pseudopotential approach in the framework of the density functional theory within the generalized gradient approximation. Our results regarding EoS parameters and electronic polarizability are found to be in good accord with previous data reported in the literature. Moreover, using the model of the quasi-harmonic Debye approximation plus empirical energy corrections, the thermophysical properties for temperatures up to 2000 K are examined and discussed. Our findings show that the thermophysical properties vary monotonically with either temperature or pressure which is consistent with the trends previously reported in the literature.