Jun Liu, Pei-da Chen, Li Chen, Hui-ning Dong, Rui-lun Zheng. First Principle Study on the Magnetic and Electric Properties of Wurtzite Cr-phosphides and Cr-sulphides: Several Half-metallic Ferromagnets[J]. Chinese Journal of Chemical Physics , 2010, 23(4): 397-401. doi: 10.1088/1674-0068/23/04/397-401
Citation: Jun Liu, Pei-da Chen, Li Chen, Hui-ning Dong, Rui-lun Zheng. First Principle Study on the Magnetic and Electric Properties of Wurtzite Cr-phosphides and Cr-sulphides: Several Half-metallic Ferromagnets[J]. Chinese Journal of Chemical Physics , 2010, 23(4): 397-401. doi: 10.1088/1674-0068/23/04/397-401

First Principle Study on the Magnetic and Electric Properties of Wurtzite Cr-phosphides and Cr-sulphides: Several Half-metallic Ferromagnets

doi: 10.1088/1674-0068/23/04/397-401
Funds:  This work was supported by the Chongqing Natural Science Foundation (No.CSTC2007BB4391 and No.CSTC2008BB4083) and the Chongqing Science and Technology Foundation (No.kj060515 and No.kj080518).
  • Received Date: 2009-09-02
  • The geometrical structures of wurtzite CrX (X=As, Sb, O, Se, and Te) were optimized, then their electric and magnetic properties were investigated by the ˉrst-principle calculations within the generalized gradient approximation for the exchange-correlation functional based on the density functional theory. These Cr-phosphides and Cr-sulphides were predicted to be half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely 100%.The molecular magnetic moments of Cr-phosphides and Cr-sulphides are 3.00 and 4.00 μB, which arise mainly from Cr-ions, respectively. There is ferromagnetic coupling in both Cr-phosphides and Cr-sulphides. The Curie temperatures of Cr-sulphides and Cr-phosphides are high. The electronic structures of Cr-ions are a21g↑↓t41u↑↓t11u e2g↑in Cr-phosphides and a21g↑↓t41u↑↓t11u↑t32g↑in Cr-sulphides, respectively.
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First Principle Study on the Magnetic and Electric Properties of Wurtzite Cr-phosphides and Cr-sulphides: Several Half-metallic Ferromagnets

doi: 10.1088/1674-0068/23/04/397-401
Funds:  This work was supported by the Chongqing Natural Science Foundation (No.CSTC2007BB4391 and No.CSTC2008BB4083) and the Chongqing Science and Technology Foundation (No.kj060515 and No.kj080518).

Abstract: The geometrical structures of wurtzite CrX (X=As, Sb, O, Se, and Te) were optimized, then their electric and magnetic properties were investigated by the ˉrst-principle calculations within the generalized gradient approximation for the exchange-correlation functional based on the density functional theory. These Cr-phosphides and Cr-sulphides were predicted to be half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely 100%.The molecular magnetic moments of Cr-phosphides and Cr-sulphides are 3.00 and 4.00 μB, which arise mainly from Cr-ions, respectively. There is ferromagnetic coupling in both Cr-phosphides and Cr-sulphides. The Curie temperatures of Cr-sulphides and Cr-phosphides are high. The electronic structures of Cr-ions are a21g↑↓t41u↑↓t11u e2g↑in Cr-phosphides and a21g↑↓t41u↑↓t11u↑t32g↑in Cr-sulphides, respectively.

Jun Liu, Pei-da Chen, Li Chen, Hui-ning Dong, Rui-lun Zheng. First Principle Study on the Magnetic and Electric Properties of Wurtzite Cr-phosphides and Cr-sulphides: Several Half-metallic Ferromagnets[J]. Chinese Journal of Chemical Physics , 2010, 23(4): 397-401. doi: 10.1088/1674-0068/23/04/397-401
Citation: Jun Liu, Pei-da Chen, Li Chen, Hui-ning Dong, Rui-lun Zheng. First Principle Study on the Magnetic and Electric Properties of Wurtzite Cr-phosphides and Cr-sulphides: Several Half-metallic Ferromagnets[J]. Chinese Journal of Chemical Physics , 2010, 23(4): 397-401. doi: 10.1088/1674-0068/23/04/397-401

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