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 first-principle calculations within the generalized gradient ...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 first-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 a1g^2↑↓t1u^4↑↓t1u^1↑↓eg^2↑↓in Cr-phosphides and a1g^2↑↓t1u^4↑↓t1u^1↑t2g^3↑in Cr-sulphides, respectively.展开更多
Charge carriers in organic semiconductor are different from that of traditional inorganic semiconductor. Based on three-current model, considering electrical field effect, we present a theoretical model to discuss spi...Charge carriers in organic semiconductor are different from that of traditional inorganic semiconductor. Based on three-current model, considering electrical field effect, we present a theoretical model to discuss spin-polarized injection from ferromagnetic electrode into organic semiconductor by analyzing electrochemical potential both in ferromagnetic electrode and organic semiconductors. The calculated result of this model shows effects of electrode＇s spin polarization, equilibrium value of polarons ratio, interracial conductance, bulk conductivity of materials and electrical field. It is found that we could get decent spin polarization with common ferromagnetic electrode by increasing equilibrium value of polarons ratio. We also find that large and matched bulk conductivity of organic semiconductor and electrode, small spin-dependent interracial conductance, and enough large electrical field are critical factors for increasing spin polarization.展开更多
基金ACKNOWLEDGMENTS 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）
文摘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 first-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 a1g^2↑↓t1u^4↑↓t1u^1↑↓eg^2↑↓in Cr-phosphides and a1g^2↑↓t1u^4↑↓t1u^1↑t2g^3↑in Cr-sulphides, respectively.
基金Supported by the Natural Science Foundation of Shandong Province under Grant No.Y2006A18 the Key Programme of Nature Foundation of Shandong Jianzhu University under Grant No.XZ050102
文摘Charge carriers in organic semiconductor are different from that of traditional inorganic semiconductor. Based on three-current model, considering electrical field effect, we present a theoretical model to discuss spin-polarized injection from ferromagnetic electrode into organic semiconductor by analyzing electrochemical potential both in ferromagnetic electrode and organic semiconductors. The calculated result of this model shows effects of electrode＇s spin polarization, equilibrium value of polarons ratio, interracial conductance, bulk conductivity of materials and electrical field. It is found that we could get decent spin polarization with common ferromagnetic electrode by increasing equilibrium value of polarons ratio. We also find that large and matched bulk conductivity of organic semiconductor and electrode, small spin-dependent interracial conductance, and enough large electrical field are critical factors for increasing spin polarization.
