Theoretical investigation of spin–orbit coupling on structural, electronic and optical properties for CuAB2 (A = Sb, Bi; B = S, Se) compounds using Tran–Blaha-modified Becke–Johnson method: A first-principles approach
N. P. Raju, R. Thangavel
Topics & Concepts
Density functional theoryBand gapSpin–orbit interactionElectronic structureCondensed matter physicsElectronic band structureChemistryPlane waveElectron mobilityCoupling (piping)ElectronMaterials scienceComputational chemistryPhysicsOpticsQuantum mechanicsMetallurgyChalcogenide Semiconductor Thin FilmsIron-based superconductors researchHeusler alloys: electronic and magnetic properties