Structural, elastic, electronic, optical, and thermodynamic properties of XBRh3 (X = Sc, Y, La) compounds

Abstract

First-principles computations were used to examine the structural, elastic, electronic, and thermal characteristics of XBRh₃ (X = Sc, Y, La) perovskites. LDA and GGA approaches were used to model the exchange-correlation effects. The predicted relaxed lattice parameters agree with available measurements and theoretical data. The elastic parameters and associated characteristics of single- and polycrystal were predicted. The energy band dispersions and density of states diagrams were evaluated. Several physical parameters' temperature and pressure dependences were assessed using Debye's quasi-harmonic approximation.