A Simulation Study of Structural, Elastic, Electronic and Optical Properties of Gallium Based Fluoroperovskite Compounds GAXF3 (X= CA, CD) | Abstract Book on International Conference on Food and Applied Sciences (ICFAS-23) 3-5 August 23 2023

Author(s)

Muhammad Waqas Khan Department of Physics, Kohat University of Science & Technology, Kohat, Pakistan

Rashid Ahmad Department of Physics, Kohat University of Science & Technology, Kohat, Pakistan

Sajid Khan Department of Physics, Kohat University of Science & Technology, Kohat, Pakistan

Abstract

Perovskite belongs to the earth’s most abundant mineral group generally having formula of “ABX3”. It contains of “B” cations placed at centre of “X” anions with octahedral corner sharing whereas “A” cations are located in the center of the cube having 12-fold coordinated positions connected with eight octahedral. 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. “Ga” 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-initio study of “Ga” based fluoroperovskites in order to take advantages of their properties. This study used Quantum ESPRESSO (QE) computer code. 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 (DFT); we have found our compound’s lattice constants. Our compounds are “GaCaF3” and “GaCdF3” having lattice parameters of about “4.47 Å” and “4.49 Å” respectively and other properties like elastic, electronic and optical behaviour are studied.

Publication Details

Page(s) 414-414

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

Keywords

Perovskite Optical Properties GaXF3 Electronic Properties FPLAPW WIEN2k code Density functional theory DFT Structural Properties Quantum ESPRESSO QE

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