Structural and optoelectronic properties of LiYP (Y = Ca, Mg, and Zn) half-Heusler alloy under pressure: A DFT study
Mohammed Miri, Younes Ziat, Hamza Belkhanchi, Zakaryaa Zarhri, Youssef Ait El Kadi
Topics & Concepts
WIEN2kBulk modulusMaterials scienceLattice constantDensity functional theoryElectronic band structureElectronic structureAlloySemiconductorOptoelectronicsLattice (music)Density of statesBand gapCondensed matter physicsOpticsComputational chemistryLocal-density approximationChemistryPhysicsMetallurgyComposite materialDiffractionAcousticsHeusler alloys: electronic and magnetic propertiesMXene and MAX Phase MaterialsBoron and Carbon Nanomaterials Research