Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study |
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Authors: | KL Yao GY Gao ZL Liu |
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Institution: | a Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China b International Center of Materials Physics, Chinese Academy of Science, Shenyang 110015, China |
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Abstract: | The electronic structure and the ferromagnetism of CrS and CrP in the zinc-blende (ZB) phase are investigated by spin-polarized calculations with first-principles plane-wave pseudopotential method within the generalized gradient approximation for the exchange-correlation potential. From the analysis of the spin-dependent density of states, band structure and magnetic moment, we predict that ZB CrS and CrP at their respective equilibrium lattice constant are half-metallic ferromagnets with a magnetic moment of 4.00 and 3.00μB per formula unit, respectively. We also find that the ZB CrS maintains half-metallic ferromagnetism up to 3% compression of lattice constant while the half-metallic ferromagnetism for ZB CrP exists only near its equilibrium lattice constant. |
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Keywords: | 71 20 Be 75 90 +w 71 20 &minus b |
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