Investigation of half-metallicity of GeKMg and SnKMg by Using mBJ potential method

24th Condensed Matter Days National Conference

Malsawmtluanga, T.^1 ; Vanlalruata, Benjamin^1 ; Thapa, R.K.^1

Department of Physics, Condensed Matter Theory Research Group, Mizoram University, Tanhril, Aizawl, Mizoram

796004, India^1

关键词: Exchange potentials;    First-principles calculation;    Full potential linearized augmented plane wave method;    Half metallic ferromagnets;    Half-Heusler compound;    Half-metallicity;    Potential methods;    Spin-polarized;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/765/1/012018/pdf
DOI  :  10.1088/1742-6596/765/1/012018

来源: IOP

【 摘 要 】

The electronic structures, magnetic properties and half-metallicity of GeKMg and SnKMg half- Heusler compounds have been investigated by the first- principles calculations based on the density functional theory. The spin-polarized calculations using full-potential linearized augmented plane-wave (FP-LAPW) method was utilized for the study of the compounds. The modified Becke-Johnson (mBJ) exchange potential was employed for a better description of the half metallic response of the two compounds. We have found that GeKMg and SnKMg alloys are half-metallic ferromagnets with the magnetic moment of 1 μBper formula unit at equilibrium lattice constant.