Effects of temperature and pressure on the structural, elastic and thermodynamic properties of halogenated perovskites CdLiCl ₃ and CdLiF ₃

Abstract

This investigation explored the structural, thermodynamic and elastic features of two predicted halide perovskites, CdLiF 3 and CdLiCl 3 , using reliable first-principles computations. The relaxed crystalline structures were ascertained utilizing various exchange-correlation functionals. Our results align with previously reported data, particularly when utilizing the GGA-PBE functional. Both compounds analyzed demonstrate considerable thermodynamic and mechanical stability. The study accurately predicts various physical parameters associated with the elasticity characteristics of monocrystalline and polycrystalline forms of the considered materials. CdLiF 3 exhibits greater hardness compared to CdLiCl 3 . Temperature-dependent fluctuations of specific macroscopic physical characteristics, such as lattice parameters, volumetric thermal expansion parameter, Debye temperature and thermal capacity, were assessed using the quasi-harmonic approximation alongside first-principles computations.