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.
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