1. Electronic structure, magnetism and stability of Co2CrX (XAl, Ga, In) ab initio study.
- Author
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Dahmane, F., Mesri, D., Tadjer, A., Khenata, R., Benalia, S., Djoudi, L., Doumi, B., Boumia, L., and Aourag, H.
- Subjects
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MAGNETISM , *ELECTRONIC structure , *PHYSICS , *ATOMIC structure , *ENERGY bands - Abstract
The structural, electronic as well as the magnetic properties of the Co2CrX (XAl, Ga and In) full-Heusler alloy have been studied using first-principles calculations performed in the framework of density functional theory (DFT) within the generalized gradient approximation (GGA). It was taken into account both possible L21 structures (i.e. Hg2CuTi- and Cu2MnAl-type). Basically, for all compounds, the Cu2MnAl-type structure is energetically more stable than Hg2CuTi-type structure at the equilibrium volume. The electronic structure calculations for Co2CrAl reveal that half-metallic (HM) character in Cu2MnAl-type structure, Co2CrGa show nearly HM behavior and Co2CrIn has a metallic character. The predicted total magnetic moment is for Co2CrX (XAl, Ga) which is in good convergence with the Slater-Pauling (SP) rule. [ABSTRACT FROM AUTHOR]
- Published
- 2016
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