钴磷族化合物BaT2P2和BaT2As2(T=Co, Rh, Ir) 的电子结构

钱玉敏; 徐刚

doi:10.7498/aps.60.067101

摘要

基于密度泛函理论(DFT)在广义梯度(GGA)下计算了钴磷族化合物BaT2P2和BaT2As2(T=Co, Rh, Ir)的电子结构.研究发现在BaCo2P2和BaCo2As2中,由于范霍夫畸点位于费米面附近使得费米能级处的态密度非常高,从而导致由斯通纳机理引起的巡游铁磁不稳定性.在从Co到

关键词:

We study the electronic structure of cobalt pnictides: BaT2P2 and BaT2As2 (T=Co, Rh, Ir) by the density functional theory within generalized gradient approximation, and find that the ferromagnetisms in BaCo2As2 and BaCo2P2 are due mostly to the high density of states (Van-Hove singularity) at Fermi level, which induce Stoner ferromagnetism. In these compounds, from Co-3d to Rh-4d, then to Ir-5d, the d-d bonding and the d-p bonding in the TX4(X=P, As) layers are strengthened. As a result, the antibonding d-d states are pushed away from the Fermi level, and the ferromagnetisms are suppressed in Rh and Ir compounds. The evolutions and the detailed electronic structures of these compounds are studied and compared, and spin orbital coupling interaction is negligible.

Keywords:

作者及机构信息

钱玉敏,
徐刚

1.
北京凝聚态物理国家实验室,中国科学院物理研究所,北京 100190

基金项目: 国家自然科学基金(批准号:90921004)资助的课题.

Authors and contacts

1.
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

参考文献

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施引文献

[1]	Kamihara Y, Watanabe T, Hirano M, Hosono H 2008 J. Am. Chem. Soc. 130 3296
[2]	Chen G F, Li Z, Li G, Zhou J, Wu D, Dong J, Hu W Z, Zheng P, Chen Z J, Yuan H Q, Singleton J, Luo J L, Wang N L 2008 Phys. Rev. Lett. 101 057007
[3]	Zhu X, Yang H, Fang L, Mu G, Wen H H 2008 Supercond. Sci. Technol. 21 105001
[4]	Rotter M, Tegel M, Johrendt D, Schellenberg I, Hermes W, Pottgen R 2008 Phys. Rev. B 78 020503(R)
[5]	Rotter M, Tegel M, Johrendt D 2008 Phys. Rev. Lett. 101 107006
[6]	Wang X C, Liu Q Q, Lü Y X, Gao W B, Yang L X, Yu R C, Li F Y, Jin C Q 2008 Solid State Commun. 148 538
[7]	Hsu F C, Luo J Y, Yeh K W, Chen T K, Huang T W, Wu P M, Lee Y C, Huang Y L, Chu Y Y, Yan D C, Wu M K 2008 Proc. Natl. Acad. Sci. USA 105 14262
[8]	Liu S, Li B, Wang W, Wang J, Liu M 2010 Acta Phys. Sin. 59 4245 (in Chinese) [刘甦、李斌、王玮、汪军、刘楣 2010 59 4245] 〖9] Yang S, You W L, Gu S J, Lin H Q 2009 Chin. Phys. B 18 2545
[9]	Li Z C, Zhou F 2010 Chin. Phys. B 19
[10]	Hamlin J J, Baumbach R E, Zocco D A, Sayles T A, Maple M B 2008 J. Phys. Condens. Matter 20 365220
[11]	Dong J, Zhang H J, Xu G, Li Z, Li G, Hu W Z, Wu D, Chen G F, Dai X, Luo J L, Fang Z, Wang N L 2008 Europhys. Lett. 83 27006
[12]	Cruz C de la, Huang Q, Lynn J W, Li J Y, Ratcliff W, Zarestky J L, Mook H A, Chen G F, Luo J L, Wang N L, Dai P C 2008 Nature 453 899
[13]	Kofu M, Qiu Y, Bao W, Lee S H, Chang S, Wu T, Wu G, Chen X H 2009 New J. Phys. 11 055001
[14]	Takumi W, Hiroshi Y, Toshio K, Yoichi K, Hidenori H, Masahiro H, Hideo H 2007 Inorg. Chem. 46 7719
[15]	Takumi W, Hiroshi Y, Yoichi K, Toshio K, Masahiro H, Hideo H 2008 J. Solid State Chem. 181 2117
[16]	Li Z, Chen G F, Dong J, Li G, Hu W Z, Wu D, Su S, Zheng P, Xiang T, Wang N L, Luo J L 2008 Phys. Rev. B 78 R060504
[17]	Ronning F, Kurita N, Bauer E D, Scott B L, Park T, Klimczuk T, Movshovich R, Thompson J D 2008 J. Phys. Condens. Matter. 20 342203
[18]	Takashi M, Hiroshi Y, Toshio K, Yoichi K, Masahiro H, Hideo H 2008 Solid State Commun. 147 111
[19]	Hiroshi Y, Ryuto K, Toshio K, Yoichi K, Masahiro H, Tetsuya N, Hitoshi O, Hideo H 2008 Phys. Rev. B 77 224431
[20]	Sefat A S, Singh D J, Jin R, McGuire M A, Sales B C, Mandrus D 2009 Phys. Rev. B 79 024512
[21]	Yogesh S, Lee Y, Nandi S, Kreyssig A, Ellern A, Das S, Nath R, Harmon B N, Goldman A I, Johnston D C 2008 Phys. Rev. B 78 104512
[22]	Daigorou H, Tomohiro T, Ryuji H, Hiroko A K, Hidenori T 2009 J. Phys. Soc. Jpn. 78 023706
[23]	Berry N, Capan C, Seyfarth G, Bianchi A D, Ziller J, Fisk Z 2009 Phys. Rev. B 79 180502(R)
[24]	Fang Z, Terakura K 2002 J. Phys. Condens. Matter. 14 3001
[25]	Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26]	Wang G T, Qian Y M, Xu G, Dai X, Fang Z 2010 Phys. Rev. Lett. 104 047002
[27]	Shein I R, Ivanovskii A L 2009 JETP Lett. 89 357
[28]	Johrendt D, Felser C, Jepsen O, Andersen O K, Mewis A, Rouxel J 1997 J. Solid State Chem. 130 254

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