A density functional calculations on electronic, magnetic, optical, mechanical and half-metallic properties in molybdenum based pnictogens in GGA and GGA+U approach
Ikram Un Nabi Lone, M. Mohamed Sheik Sirajuddeen, S. Beer Mohamed, Saubia Khalid
Topics & Concepts
Density functional theoryCondensed matter physicsMaterials scienceMagnetic momentFerromagnetismAntiferromagnetismSpintronicsDensity of statesElectronic band structureBand gapElectronic structureSpin polarizationBulk modulusFermi levelPlane waveChemistryComputational chemistryPhysicsQuantum mechanicsElectronHeusler alloys: electronic and magnetic propertiesMXene and MAX Phase MaterialsSemiconductor materials and interfaces