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

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Title Effects of Chromium (Cr) doping on Structural, Electronic and Magnetic Properties of Barium Selenide Compound: A Theoretical Investigation
 
Creator Poonam
Nisha
Sunidhi
Saini, Hardev S
 
Subject Ba1-xCrxSe compound
Electronic properties
Magnetic properties
DFT
 
Description 748-750
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.
 
Date 2023-09-21T06:02:28Z
2023-09-21T06:02:28Z
2023-09
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/62575
https://doi.org/10.56042/ijpap.v61i9.3507
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJPAP Vol.61(09) [September 2023]