Indian Journal of Pure and Applied Physics

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


Affiliations
1 Department of Physics, Hindu Girls College, Sonipat, Haryana 131 001, India
2 Department of Physics, Guru Jambheshwar University of Science & Technology, Hisar, Haryana 125 001, India
 

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.

Keywords

Ba1-xCrxSe compound; Electronic properties; Magnetic properties; DFT
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  • Effects of Chromium (Cr) doping on Structural, Electronic and Magnetic Properties of Barium Selenide Compound: A Theoretical Investigation.

Abstract Views: 49  |  PDF Views: 34

Authors

Poonam
Department of Physics, Hindu Girls College, Sonipat, Haryana 131 001, India
Sunidhi
Department of Physics, Guru Jambheshwar University of Science & Technology, Hisar, Haryana 125 001, India
Nisha
Department of Physics, Guru Jambheshwar University of Science & Technology, Hisar, Haryana 125 001, India
Hardev S. Saini
Department of Physics, Guru Jambheshwar University of Science & Technology, Hisar, Haryana 125 001, India

Abstract


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.

Keywords


Ba1-xCrxSe compound; Electronic properties; Magnetic properties; DFT

References