First-Principles Calculations to Investigate Effect of X+ Cations Variation on Structural, Mechanical, Electronic and Optical Properties of the XCdCl3 Chloroperovskites
Kamal Hossain, Kamal Hossain, Rabeya Akter Rabu, Mst. Shamima Khanom, Md. Kamal Hossain, Md. Kamal Hossain, Farid Ahmed
Topics & Concepts
CASTEPDensity functional theoryBand gapBulk modulusMaterials sciencePerovskite (structure)Direct and indirect band gapsElastic modulusWork (physics)Absorption (acoustics)Computational chemistryThermodynamicsCondensed matter physicsOptoelectronicsCrystallographyChemistryComposite materialPhysicsPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsHeusler alloys: electronic and magnetic properties