Effects of Chromium (Cr) doping on Structural, Electronic and Magnetic Properties of Barium Selenide Compound: A Theoretical Investigation

Indian Journal of Pure & Applied Physics

article

Poonam¹  Nisha²  Sunidhi²  Hardev S Saini² 

[1] Department of Physics, Hindu Girls College;Department of Physics, Guru Jambheshwar University of Science & Technology

关键词: Ba1-xCrxSe compound;    Electronic properties;    Magnetic properties;    DFT;    Article;   

DOI  :  10.56042/ijpap.v61i9.3507

来源: National Institute of Science Communication and Information Resources

【 摘 要 】

The structural, electronics, and magnetic properties of Ba1-xCrxSe compound at doping concentrations, x=0.06, 0.12, and 0.25 were investigated using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT).The Wu-Cohen generalized-gradient approximation (WC-GGA) exchange correlation potentials were used to compute structural properties, while the electronic and magnetic properties were explored using the WC-GGA coupled with modified Becke-Johnson (mBJ) scheme. Our findings show that Ba1-xCrxSe are half-metallic ferromagnets (HMFs) having 100% spin polarization at Fermi level (EF). For investigated compounds, the half-metallic gap gets narrow out as doping concentration rises from 6% to 25%.All compounds are confirmed to be ferromagnetic since the Cr atom is able to induce an integral total magnetic moment of ~ 4.0 μB. By creating new states at EF as a result of fractional replacement of Cr at Ba site, half-metallicity and magnetism get developed, which makes them potentially relevant for spintronic applications.

【 授权许可】

Unknown