Structural Properties of Scandium Chalcogenides via First Principle Calculations

Abstract

Abstract Structural properties of scandium chalcogenides, whichused in the production of high-performance magnets, rechargeable batteries, alloys, catalysts, electronics and glasses,have investigated in NaCl (B1) structure using first principle calculations. Exchange correlation scheme of PBE and Becke has been used. The lattice constant and bulk modulus have found using linear combination of atomic orbital method within CRYSTAL06 code. The lattice constant and bulk modulus of ScS, ScSe, and ScTe are reported. The results are found to be compatible with the available experimental and theoretical data of the samples.