期刊
JOURNAL OF THEORETICAL AND APPLIED PHYSICS
卷 7, 期 1, 页码 -出版社
SPRINGER HEIDELBERG
DOI: 10.1186/2251-7235-7-3
关键词
GGA; half metallicity; DOS; band structure
资金
- DST Inspire Research Fellowship
- RKT
- UGC (New Delhi, India)
The structural, electronic, and magnetic properties of Co2CrGe, a Heusler alloy, have been evaluated by firstprinciples 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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