Theoretical insight on the electronic band structure, mechanical, vibrational and thermodynamic characteristic of antiperovskites RE3InN (RE=Y and La)

Abstract

The purpose of the current work is to examine the structural, elastic, phonon, and thermodynamic features of antiperovskites RE3InN (RE = Y and La) compounds using the Full potential augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT). The generalized gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE) exchange correlation have been considered to optimize the lattice parameters. The elastic properties of the investigated antiperovskite RE3InN (RE = Y and La) compounds has been studied in terms of Young, shear, bulk modulus, Poisson ratio, Debye temperature etc. The Debye temperature for RE3InN (RE = Y and La) compounds are found to be 575 K, 450 K, respectively. The compound La3InN is ductile while Y3InN compound is brittle in nature as evidenced from Cauchy pressure, Pugh ratio etc. La3InN compound is mechanically stable according to elastic property analysis. The electronic properties analysis suggests that the studiedcompounds aremetallic that arises from Y/La-4d/5d states. Additionally, we computed the thermodynamic variables, such as the bulk modulus B, relative volume, heat capacity, thermal expansion, and relative Debye temperature at a range of temperatures (0–1200 K) and pressures (0–40 GPa). The results that have been revealed should be helpful for future antiperovskite synthesis as well as for expanding our understanding of this promising class of antiperovskite-type materials.