First-Principles Calculations of Structural, Elastic, And Electronic Properties of Antiperovskites Ca3SiO And Ca3GeO

In this work, we investigated the structural, elastic, and electronic properties of antiperovskites Ca₃SiO and Ca₃GeO, with the full-potential linearized augmented plane wave (FP-LAPW) method. To treat the exchange- correlation potential, we used the local density approximation (LDA) as well as the GGA-PBE and GGA-PBEsol schemes of the generalized gradient approximation (GGA). We employed the Tran-Blaha modified Becke-Johnson generalized gradient approximation (GGA-PBE-mBJ) to perform the calculations of the electronic properties.