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金属学报  2002 

纯γ-Mn的电子、基态属性和磁有序结构

, PP. 1251-1256

Keywords: γ-Mn,基态属性,电子结构,磁有序

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Abstract:

采用第一原理方法,基于ultrasoft赝势、密度函数理论,从原子层面对纯γMn的顺磁、铁磁和反铁磁性状态下的电子、基态属性、相稳定和磁有序结构进行了研究.通过自旋极化分析讨论了纯γ-Mn这3种磁性状态的结构稳定性,发现在基态时,反铁磁性状态的γ-Mn结构最稳定,且Mn原子处于高自旋状态,其理论磁通量为2.41μB/atom,这与实验结果吻合.通过局部状态密度(DOS),分析了它们的键和磁有序特性,发现主要是位于Fermi态附近的3d轨道电子对磁性起决定性的作用,其向上自旋和向下自旋的主峰分别处于Fermi能下面的键区和Fermi能上面的反键区.通过比较这3种磁性状态可知,反铁磁的γ-Mn存在显著的磁体积效果.

References

[1]  Cadeville M C, Moran-Lopez J L. Phys Rev, 1987; 153: 331 Cohen J D, Slichter C P. Phys Rev, 1980; 22B: 45
[2]  Eder M, Hafner J, Moroni E G. Phys Rev, 2000; 61B: 11492
[3]  Dietl T, Ohno H, Matsukura F, Gibert J, Perrand D. Science, 2000; 287: 1019Ohno Y, Young D K, Beschoten B, Matsukura F, Ohno H, Awschalom D D. Nature, 1999; 402: 790Prinz G. Science, 1998; 282: 1660Ohno H. Science, 1998; 281: 951
[4]  Continenza A, Picozzi S, Geng W T, Freeman A J. PhysRev, 2001; 64B: 85204
[5]  Asada T, Terakura K. Phys Rev, 1993; 47B: 15992
[6]  Endoh Y, Ishikawa Y. J Phys Soc Jpn, 1971; 30: 1614
[7]  Tian Y, Jona F, Marcus P M. Phys Rev, 1999; 59B: 12647
[8]  Eder M, Hafner J, Moroni E G. Phys Rev, 2000; 61B:11492Andrien S, Fischer H, Traverse A, Piecuch M. Phys Rev,1996; 54B: 2822
[9]  Hohenberg, Kohn W. Phys Rev, 1964; 136B: 864
[10]  Kohn W, Sham L J. Phys Rev, 1965; 140A: 1133
[11]  Perdew J P, Zunger A. Phys Rev, 1994; 23B: 17953
[12]  Perdew J P, Chevary J A, Vosko S H, Vosko K A, Perder-sen M R, Singh D J, Fiolhais C. Phys Rev, 1992; 46B: 6671Perdew J P, Wang Y. Phys Rev, 1992; 45B: 13244 Perdew J. In: Ziesche P, Eschrig H eds., Electronic Structure of Solids, Berlin: Akademie Verlag, 1991: 11
[13]  Moroni E G, Kresse G, Hafner J, Furthmuller J. Phys Rev, 1997; 56B: 15629 White J A, Bird D M. Phys Rev, 1994; 50B: 4954
[14]  von barth U, Hedin L. J Phys Colloq, 1972; (C5): 1629
[15]  Vanderbilt D. Phys Rev, 1990; 41B: 7892
[16]  Kresse G, Furthmuller J. Comput Mater Sci, 1996; 6: 15 Kresse G, Furthmuller J. Phys Rev, 1996; 54B: 11196 Kresse G, Hafner J. Phys Rev, 1993; 47B: 558 Kresse G, Hafner J. Phys Rev, 1994; 49B: 14521
[17]  Qiu S L, Marcus P M, Ma H. Phys Rev, 2000; 62B: 3292d

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