使用基于局域密度近似的密度泛函方法,对闪锌矿结构和纤锌矿结构的CrTe进行模拟计算,通过对它们的磁学性质、态密度、能带结构以及部分电荷密度分析发现:这两种结构的CrTe都是半金属铁磁体,原胞的总磁矩分别为4μB和8 μR它们的半金属带隙为0.73 eV和0.84 eV.除此之外,还发现,半金属性质主要来源是Cr 3d电子自旋交换劈裂和它与Te5p电子的强杂化.
参考文献
| [1] | de Groot R A et al.[J].Physical Review Letters,1983,50:2024-2027. |
| [2] | Pickett W E et al.[J].Physics Today,2001,54:39-44. |
| [3] | Lewis SP.;Sasaki T.;Allen PB. .BAND STRUCTURE AND TRANSPORT PROPERTIES OF CRO2[J].Physical Review.B.Condensed Matter,1997(16):10253-10260. |
| [4] | Jedema,FJ;Filip,AT;van-Wees,BJ .Electrical spin injection and accumulation at room temperature in an all-metal mesoscopic spin valve.[J].Nature,2001(6826610):345-348. |
| [5] | Pickett WE.;Singh DJ. .ELECTRONIC STRUCTURE AND HALF-METALLIC TRANSPORT IN THE LA1-XCAXMNO3 SYSTEM[J].Physical Review.B.Condensed Matter,1996(3):1146-1160. |
| [6] | Galanakis I et al.[J].Physical Review B:Condensed Matter,2002,56:012406. |
| [7] | Sasioglu E;Galanakis I;Sandratskii LM;Bruno P .Stability of ferromagnetism in the half-metallic pnictides and similar compounds: a first-principles study[J].Journal of Physics. Condensed Matter,2005(25):3915-3930. |
| [8] | Zhang M;Bruck E;de Boer FR;Liu GD;Hu HN;Liu ZH;Cui YT;Wu GC .Half-metallic ferromagnetism in hypothetical wurtzite structure chromium chalcogenides[J].Journal of Materials Research,2004(9):2738-2741. |
| [9] | Liu Bang Gui et al.[J].Lecture Notes in Physics,2005,676:267-291. |
| [10] | Xie W H et al.[J].Physical Review Letters,2003,91:037204-037208. |
| [11] | Shoren H et al.[J].Journal of Magnetism and Magnetic Materials,2001,226:2033-2035. |
| [12] | Galanakis I et al.[J].Physical Review B:Condensed Matter,2003,67:104417-104425. |
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