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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.
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Keywords:
- electronic structure /
- Van-Hove singularity /
- Stoner instability
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[23] Berry N, Capan C, Seyfarth G, Bianchi A D, Ziller J, Fisk Z 2009 Phys. Rev. B 79 180502(R)
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[25] Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
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[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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