LaBi under high pressure and high temperature: A first-principle study

摘要

By employing the first-principles method of the full potential linear augmented plane waves (FPLAPW), the structural, elastic and the electronic properties of LaBi are investigated. It is found that this compound has a semiconducting small and indirect gap. Through the quasi-harmonic Debye model, in which the phononic effects are considered, we have obtained successfully the thermodynamic properties such as thermal expansion coefficient, Debye temperature and specific heats in the whole pressure range from 0 to 10 GPa and temperature range from 0 to 1600 K.