Open AccessDFT-Mbj Study of Electronic and Magnetic Properties of Cubic Cecro3 Compound: An Ab-Initio Investigation
Author(s) -
Muhammad Rashid,
Muhammad Azhar Iqbal,
N.A. Noor
Publication year - 2017
Publication title -
scientific inquiry and review
Language(s) - English
Resource type - Journals
eISSN - 2521-2435
pISSN - 2521-2427
DOI - 10.32350/sir/11/010104
Subject(s) - density functional theory , ab initio , ferromagnetism , magnetic moment , condensed matter physics , local density approximation , materials science , ab initio quantum chemistry methods , heusler compound , electronic structure , computational chemistry , chemistry , physics , molecule , organic chemistry
By considering density functional theory (DFT) in terms of ab-initio investigation, we have explored the structural, electronic and magnetic properties of cubic CeCrO3 for the first time. In order to determine the structural stability of cubic CeCrO3 compound, we optimized the structure of CeCrO3 in non-magnetic (NM), ferromagnetic (FM) and Anti-ferromagnetic (AFM) phases by using PBE generalized gradient approximation (GGA) functional to find the exchangecorrelation potential. From structural optimization, the FM phase of CeCrO3 is observed to be stable. For computing electronic and magnetic properties, thelately advanced modified Becke and Johnson local (spin) density approximation (mBJLDA) is used. Calculated band structures and density of states plots with an integer magnetic moment of 4 μB and reveal half-metallic character. In addition, s–d exchange constants (N0α) and p–d exchange constant (N0β) are determined, which are in agreement with a distinctive magneto-optical experiment.