First-principles calculations of pressure and temperature dependence of thermodynamic properties of anti-perovskite BiNBa3 compound

The structural, elastic and thermodynamic properties of the antiperovskite BiNBa3 compound are studied under the effects of pressure and temperature using the full-potential augmented plane wave plus the local orbitals method (FP-APW + lo). The exchange-correlation potential is treated using the generalized gradient approximation within the Perdew, Burke and Ernzerh scheme (GGA-PBE). The calculated lattice constants, the bulk moduli and their pressure derivatives are in reasonable agreement with the available data. The elastic constants C-ij and interrelated quantities have also been calculated. The thermodynamic quantities under pressure and temperature are also calculated and elaborated upon. (C) 2017 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B.V. All rights reserved.