First-principles prediction of structural, mechanical and thermal properties of perovskite BaZrS3
Ping Zhang, Baishu Chen, Wenxia Zhu, Chang Wang, Wei Zhang, Yuanzuo Li, Weilong Liu
Topics & Concepts
Perovskite (structure)PseudopotentialMaterials scienceShear modulusDebye modelAnisotropyBulk modulusType (biology)ThermodynamicsElastic modulusLattice constantCondensed matter physicsCrystallographyChemistryDiffractionComposite materialPhysicsBiologyOpticsEcologyQuantum mechanicsPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity