Pressure induced variations from semiconducting to metallic for halide perovskite NaBeCl3 by first-principle calculations
Ruijie Song, Yan Chen, Shanjun Chen, Jingyi Zhang, Zaifa Shi
Topics & Concepts
Materials scienceBand gapSemiconductorIonic bondingDielectricLattice constantDirect and indirect band gapsSemimetalCondensed matter physicsHalideCrystal (programming language)Perovskite (structure)OptoelectronicsOpticsDiffractionCrystallographyIonInorganic chemistryProgramming languagePhysicsChemistryComputer scienceQuantum mechanicsPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity