First-principles calculations to investigate structural, electronic and optical properties of Na based fluoroperovskites NaXF3 (X= Sr, Zn)
Jalil Ur Rehman, Muhammad Usman, Muhammad Bilal Tahir, Abid Hussain, Muhammad Awais Rehman, Naseeb Ahmad, Hussein Alrobei, Khurram Shahzad, Arshid Mahmood Ali, Shabbir Muhammad
Topics & Concepts
CASTEPDensity functional theoryBand gapDirect and indirect band gapsCondensed matter physicsElectronic band structureLocal-density approximationDensity of statesElectronic structureDielectricChemistryDispersion (optics)Materials scienceComputational chemistryPhysicsOpticsOptoelectronicsHeusler alloys: electronic and magnetic propertiesPerovskite Materials and ApplicationsThermal Expansion and Ionic Conductivity