Ab initio predictions of pressure-dependent structural, elastic, and thermodynamic properties of CaLiX3 (X = Cl, Br, and I) halide perovskites
Hatem Allaf, Missoum Radjai, Djamel Allali, A. Bouhemadou, Saber Sâad Essaoud, S. Bin‐Omran, R. Khenata, Y. Al‐Douri
Topics & Concepts
Debye modelBulk modulusThermodynamicsAb initioHeat capacityGrüneisen parameterThermal expansionIsochoric processShear modulusElastic modulusMaterials scienceAb initio quantum chemistry methodsChemistryPhysicsMoleculeOrganic chemistryPerovskite Materials and ApplicationsThermal Expansion and Ionic ConductivityFerroelectric and Piezoelectric Materials