Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7988016 | Solid State Communications | 2018 | 25 Pages |
Abstract
It is predicted that the ZrCrCoZ(Z=B, Al, Ga, In) compounds with LiMnPbSn-type structure are half-metallic ferrimagnets with a large half-metallic gap by the first-principles calculations. The half-metallicity of the ZrCrCoZ(Z=B, Al, Ga, In) compounds are quite robust to the axial and uniaxial strain. The total magnetic moments in per unit cell are 4 μB for the ZrCrCoZ(Z=B, Al, Ga, In) compounds and follow the Slater-Pauling rule, which can be attributed to the great spin-splitting. The calculated formation energies are negative for all the ZrCrCoZ(Z=B, Al, Ga, In) compounds, which indicates that those compounds are in the thermodynamic stability and the possibility of synthesis in experiment.
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Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
R.K. Guo, G.D. Liu, T.T. Lin, W. Wang, L.Y. Wang, X.F. Dai,