Insight into pressure tunable structural, electronic and optical properties of "Equation missing" via DFT calculations
Malak Azmat Ali, Rehan Ullah, Shah Murad, Sajad Ahmad Dar, Afzal Khan, G. Murtaza, A. Laref
Topics & Concepts
WIEN2kBand gapDensity functional theoryMaterials sciencePerovskite (structure)Electronic structureElectronic band structureDirect and indirect band gapsCondensed matter physicsCrystallographyOptoelectronicsChemistryPhysicsComputational chemistryLocal-density approximationHeusler alloys: electronic and magnetic propertiesPerovskite Materials and ApplicationsMultiferroics and related materials