Effects of structural change on half-metallicity of CoMnZ (Z=P, As, Sb): A first-principle study |
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Authors: | Ben XuMing Zhang |
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Institution: | College of Materials Science and Engineering, Beijing University of Technology, 100124 Beijing, PR China |
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Abstract: | The C1b and Fm-3m phases of CoMnZ (Z=P, As, Sb) were studied via first-principle calculations. The C1b CoMnZ exhibits half-metallicity and is more energetically stable than Fm-3m CoMnZ. Under volume distortions, CoMnP, CoMnAs, and CoMnSb can maintain half-metallicity for volume alterations of −16% to 16%, −20% to 11%, and −32% to 0%, respectively. Under tetragonal distortions, CoMnP, CoMnAs, and CoMnSb can maintain half-metallicity from a change of in-plane lattice constants of 0.500-0.580, 0.515-0.585, and 0.545-585 nm, respectively. |
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Keywords: | Electronic structure Magnetic Compound |
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