FIRST PRINCIPLE STUDIES ON CALCIUM CHALCOGENIDE, CASE FOR THE DETERMINATION OF STRUCTURAL AND ELECTRONIC PROPERTIES

Lavanya Kunduru, S.C.R.Roshan

Abstract: In the present work, we report an investigation on the structural and electronic properties of II–VI semiconductor compounds (alkaline-earth chalcogenides), CaSe, using First-Priniciples calculations performed using the local density approximation (LDA) and the PBE generalized gradient approximations for the exchange-correlation functional using QUANTUM ESPRESSO. The lattice parameters of the structures were obtained by total energy minimization of the crystal. The equilibrium lattice constant for CaSe compound agrees well with the experimental result. The alkaline-earth chalcogenides ,CaSe form an important closedshell ionic system in the NaCl-type structure at ambient conditions. The obtained band structure calculations suggest that the CaSe compound are semiconductors at 0 GPa, is in good agreement with literature available. The present results of CaSe are in excellent agreement with experimental works available.

Keywords: Quantum Espresso, Electronic Structure, Structural Properties, Band Gap, First Principle Calculations

DOI: https://doi.org/10.15623/ijret.2016.0505006