| Citation: |
D. P. Rai, R. K. Thapa. Prediction of semiconducting behavior in minority spin of Co2CrZ (Z = Ga, Ge, As): LSDA[J]. Journal of Semiconductors, 2012, 33(12): 123001. doi: 10.1088/1674-4926/33/12/123001
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D. P. Rai, R. K. Thapa. Prediction of semiconducting behavior in minority spin of Co2CrZ (Z = Ga, Ge, As): LSDA[J]. J. Semicond., 2012, 33(12): 123001. doi: 10.1088/1674-4926/33/12/123001.
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Prediction of semiconducting behavior in minority spin of Co2CrZ (Z = Ga, Ge, As): LSDA
DOI: 10.1088/1674-4926/33/12/123001
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Abstract
Volume optimization was performed to obtain the theoretical lattice constants by using the generalized gradient approximation (GGA). The electronic and magnetic properties of Heusler alloys Co2CrZ (Z = Ga, Ge, As) were investigated by using local spin density approximation (LSDA). Amongst the systems under investigation, Co2CrGe and Co2CrGa give 100% spin polarization at the Fermi level (EF). Co2CrGe and Co2CrGa are the most stable half-metallic ferromagnets (HMFs); their EF lie exactly at the gap of 0.24 eV and 0.38 eV, respectively, in the spin-down channel. Even though Co2CrAs gives a distinct and bigger gap as compared to Co2CrGa and Co2CrGe, its EF is not located at the middle of the gap in the spin-down channel. We have also found that the total magnetic moments increase as the Z goes from Ga to As. The calculated density of states and band structures show the HMF character for Co2CrGe and Co2CrGa.-
Keywords:
- GGA,
- half-metallicity,
- DOS,
- spin polarization and band structure
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References
[1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] -
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