First-principles calculations of structural, elastic, electronic, and optical properties of CaYP (Y = Cu, Ag) Heusler alloys
Lamia Drici, Fadila Belkharroubi, Fatima Zohra Boufadi, Ibrahim Ameri, M. Ameri, Walid Belkilali, Saleha Azzi, Friha Khelfaoui, Y. Al‐Douri
Topics & Concepts
Band gapMaterials scienceIsotropyCondensed matter physicsElectronic structureElectronic band structureSemiconductorDirect and indirect band gapsIonic bondingLocal-density approximationDensity functional theoryPhoton energyChemistryOpticsComputational chemistryPhotonPhysicsQuantum mechanicsOptoelectronicsIonHeusler alloys: electronic and magnetic propertiesMXene and MAX Phase MaterialsIntermetallics and Advanced Alloy Properties