Screening of ABF3 fluoroperovskites by using first-principles calculations
Muhammad Usman, Jalil Ur Rehman, Muhammad Bilal Tahir
Abstract
The CASTEP code based on DFT is used to investigate the fluoroperovskites with the general formula ABF 3 . The correlational function of the GGA-PBE with the ultra-soft pseudo potential USP plane wave was utilized to carry out the present study. For all fluoroperovskites, the lattice parameters were determined first, and the compounds were subjected to the mechanical stability criteria. The B/G ratio was utilized to determine the ductility or brittleness in the stable compounds. Then, the Poisson's ratio was used to verify the ductileness in the stable compounds. The Debye temperature and Cauchy pressure were also determined accordingly. The electronic properties were studied for the compounds which were proved ductile according to the Pugh's criteria and Poisson's ratio . Among the ductile compounds, CdSbF 3 was found to have a band gap of 0.257 eV while zero band gap was found in all the other compounds. All the other materials possess the metallic nature due to having zero band gap. As a result of its semiconducting nature, CdSbF 3 is found to be the best material for various applications.