Electronic and magnetic properties of a full-Heusler alloy Co2CrGe: a first-principles study

محورهای موضوعی : Journal of Theoretical and Applied Physics

D P Rai ¹ , A Shankar ² , Sandeep ³ , M P Ghimire ⁴ , R K Thapa ⁵

1 - Department of Physics, Mizoram University
2 - Department of Physics, Mizoram University
3 - Department of Physics, Mizoram University
4 - National Institute for Materials Sciences
5 - Department of Physics, Mizoram University

تاریخ پذیرش : 1392/09/10 تاریخ انتشار : 1392/09/10

کلید واژه: GGA, half metallicity, DOS, band structure, 70, 71.5, m, 71.15.Mb, 71.20.Be,

چکیده مقاله :

AbstractThe structural, electronic, and magnetic properties of Co2CrGe, a Heusler alloy, have been evaluated by first-principles density functional theory and compared with the known experimental and theoretical results. Generalized gradient approximation is used for structural study, whereas local spin density approximation is used for electronic calculation. First-principles structure optimizations were done through total energy calculations at 0 K using the full-potential linearized augmented plane wave method as implemented in the WIEN2K code.