Ab-initio calculations of the structural, electronic and optical response of KXCl3 (X = be, Ca and Sr) for optoelectronic applications
Ayesha Zia, G. Murtaza, Khawar Ismail, R.M. Arif Khalil, Muhammad Iqbal Hussain
Topics & Concepts
WIEN2kAb initioBand gapDensity functional theoryRefractive indexSemiconductorElectronic band structureMaterials scienceCondensed matter physicsDirect and indirect band gapsAb initio quantum chemistry methodsOptical conductivityLocal-density approximationOptoelectronicsDielectricChemistryComputational chemistryPhysicsMoleculeOrganic chemistryPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsHeusler alloys: electronic and magnetic properties