2013•Journal of theoretical and applied physicsOpen access

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

P. Raics, Amit Shankar, Sandeep Sandeep, Madhav Prasad Ghimire, Ram Kumar Thapa

Abstract

The 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.

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Key concepts: WIEN2k, Plane wave, Density functional theory, Condensed matter physics, Electronic structure, Local-density approximation, Alloy, Materials science