Structural, electronics and optical properties of sodium based fluoroperovskites NaXF3 (X = Ca, Mg, Sr and Zn): First principles calculations
Mohammad Reda Kabli, Jalil Ur Rehman, Muhammad Bilal Tahir, Muhammad Usman, Arshid Mahmood Ali, Khurram Shahzad
Topics & Concepts
CASTEPDensity functional theoryPhysicsBand gapDielectricCondensed matter physicsDirect and indirect band gapsDensity of statesElectronic band structureDispersion (optics)Electronic structureDispersion relationOpticsOptoelectronicsQuantum mechanicsPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity