A DFT study of perovskite type halides KBeBr3, RbBeBr3, and CsBeBr3 in triclinic phase for advanced optoelectronic devices
Shafqat Hayat, R.M. Arif Khalil, Muhammad Iqbal Hussain, Anwar Manzoor Rana, Fayyaz Hussain
Topics & Concepts
Density functional theoryCASTEPPerovskite (structure)Band gapTriclinic crystal systemDirect and indirect band gapsChemistryHybrid functionalMaterials scienceOptoelectronicsComputational chemistryCrystal structureCrystallographyPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyHeusler alloys: electronic and magnetic properties