Abstract:
Perovskite belongs to the earth's most abundant mineral group generally having formulaof ABX3. It contains of B cations placed at center of X anions with octahedra corner sharing where as A cations are located in the center of the cube having 12fold coordinated positions connected with eight octahedra. The sub group of perovskite family is Fluoroperovskite where F comes from halogen family. These pervoskites have broad number of applications in various technological fields because of their interesting cubic structure and physical properties. Al based perovskites are rarely studied, therefore investigation of their physical properties may lead to interesting properties and applications. In present work we performed the ab inito study of Al based fluoroperovskites in order to take advantages of their properties. Here we will use the full potential linear augmented plane wave (FPLAPW) technique in the generalized gradient approximation (GGA). By using WIEN2k code that is constructed on the basis of density functional theory, we have found our compound's lattice constants. Our compounds are AlBeF3, AlCaF3 and AlCdF3 having lattice parameters of about 3.78 Å, 4.48 Å and 4.44 Å, respectively and other properties like elastic, electronic and optical behaviour are studied.
Page(s):
431-431
DOI:
DOI not available
Published:
Journal: Abstract Book on International Conference on Food and Applied Sciences (ICFAS-23) 3-5 August 23, Volume: 0, Issue: 0, Year: 2023