Ab initio predictions of pressure-dependent structural, elastic, and thermodynamic properties of GaMF₃ (M = Ca, and Sr) halide perovskites

Authors

Abdelhak Bedjaoui
Djamel Allali
Missoum Radjai
Abdelmadjid Bouhemadou
Saber Saad Essaoud
Saad Bin-Omran
Rabah Khenata
Yarub Al-Douri

Document Type

Article

Publication Date

9-1-2024

Abstract

The structural, elastic, and thermodynamic characteristics of the GaCaF3 and GaSrF3 halide perovskites have been predicted for the first time, using ab initio pseudopotential plane wave calculations. The equilibrium lattice parameters are in good agreement with previously documented results. Both compounds exhibit substantial thermodynamic and mechanical stability. The single-crystal and polycrystalline elastic properties and related properties have been examined. GaCaF3 exhibits higher hardness than GaSrF3. The temperature dependence of the lattice parameter, bulk modulus, volume thermal expansion coefficient, heat capacity, and Debye temperature, have been computed using ab initio calculations combined with the quasi-harmonic Debye model.

Keywords

Halide perovskites, First principle calculations, Elastic moduli, Thermodynamic properties, Pressure dependence

Divisions

nanocat

Funders

King Saud University

Publication Title

Solid State Communications

Volume

387

Publisher

Elsevier

Publisher Location

THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND