Electronic properties of ternary and binary compounds

Abstract

The electronic properties of binary compounds and ternary chalcopyrite semiconductors are studied using density functional theory based first principle technique using LDA exchange co-relation function within Quantum ESPRESSO method. From band structure it is observed that chalcopyrites are direct band gap semiconductor and band gaps are also calculated. The anti-ferromagnetic properties is also studied in transition metal oxide using LDA+U exchange co-relation function within Quantum ESPRESSO method. Crystal Structure is studied using Xcrysden.