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Electronic structure, magnetism and stability of Co2CrX (XAl, Ga, In) ab initio study.
- Source :
-
Modern Physics Letters B . Jan2016, Vol. 30 Issue 1, p-1. 11p. - Publication Year :
- 2016
-
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]
- Subjects :
- *MAGNETISM
*ELECTRONIC structure
*PHYSICS
*ATOMIC structure
*ENERGY bands
Subjects
Details
- Language :
- English
- ISSN :
- 02179849
- Volume :
- 30
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Modern Physics Letters B
- Publication Type :
- Academic Journal
- Accession number :
- 112438632
- Full Text :
- https://doi.org/10.1142/S0217984915502656