First-principles study of mechanical, electronic structure, and optical properties for cubic fluoroperovskite XMgF3 (X=Al, Ga, In, Tl) under high pressure*
Jingyi Zhang, Yan Chen, Shanjun Chen, Jie Hou, Ruijie Song, Zaifa Shi
Topics & Concepts
Materials scienceBand gapLattice constantDirect and indirect band gapsIonic bondingSemiconductorCondensed matter physicsCrystal structureElectronic band structureElectronic structureAnisotropyCubic crystal systemValence (chemistry)CrystallographyOpticsOptoelectronicsDiffractionIonChemistryOrganic chemistryPhysicsMXene and MAX Phase MaterialsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity