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By means of first-principles calculations, we have investigated the band structrue, density of states (DOS) and electron density difference of the compound YFe2B2. For the exchange correction energy, we employ GGA in the form of PBE. The interactions between valence electrons and ionic core are represented by the ultrasoft pseudo potential.The results show that the compound YFe2B2 is paramagnetic. The 5s and 5p states of Y atoms are in a strong local state. The Fe and B atoms form nearest-neighbor bonds associated with Fe—B bonding. The Fe 3d-like bands with low E(k) dispersion participate in metallic-like Fe-Fe bonds. The Fe 3d states have an admixture of anti-bonding Y 4d states. In a word, YFe2B2 in the ground state is a paramagnetic ternary alloy.
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Keywords:
- rare-earth intermetallic compounds /
- first-principles calculation /
- band structrue /
- density of state
[1] ［1］Godart C, Gupta L C, Nagarajan R, Dhar S K, Noel H, Potel M, Chandan Mazumdar, Zakir Hossain, C. Levy-Clement, Schiffmacher G, Padalia B D, Vijayaraghavan R 1995 Phys. Rev. B 51 489
[2] ［2］Kervan S, Kl A, zcan ?瘙塁, Gencer A 2004 Solid State Commun. 130 101
[3] ［3］Zhang Tiebang, Chen Yungui, Tang Yongbai, Zhang Enyao, Tu Mingjing 2006 Phys. Lett. A 354 462
[4] ［4］Di S Napoli, Llois A M, Bihlmayer G，Blugel 2007 Phys. Rev. B 75 104406
[5] ［5］Hofmann M, Campbell S J, Edge A V J 2004 Phys. Rev. B 69 174432
[6] ［6］Venturini G 1996 J. Alloys Compdounds 232 133
[7] ［7］Felner I 1984 Solid State Commun. 52 191
[8] ［8］Marianne Rotter, Marcus Tegel, Dirk Johrendt 2008 Phys. Rev. Lett. 101 107006
[9] ［9］Marianne Rotter, Marcus Tegel, Dirk Johrendt 2008 Phys. Rev. B 78 020503(R)
[10] ］Torikachvili M S, budko S L, Ni Ni, Canfield P C 2008 Phys. Rev. Lett. 101 057006
[11] ］Ma F J, Lu Z Y, Xiang T 2008 cond-mat.mtral-sci arXiv.org: 0806.3526 cond-mat.mtrl-sci
[12] ］Li Lingwei, Katsuhiko Nishimura 2009 J. Phys. D: Appl. Phys. 42 145003
[13] ］Shein I R, Ivanovskii A L 2009 Solid State Commun. 149 1860
[14] ］Takashi Mine, Hiroshi Yanagi, Toshio Kamiya, Yoichi Kamihara, Masahiro Hirano 2008 Solid State Commmun. 147 111
[15] ］Stepanohikova G F, Kuz′ma Yu B, Chernyak B I 1978 Dopovidi Akad. Nauk Ukr. RSR Ser. A 10 951
[16] ］Segall M D, Philip J D Lindan, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys: Condens. Matter. 14 2717
[17] ］John P. Perdew, Kieron Burke, Matthias Ernzerhof 1996 Phys. Rev. Lett. 77 3865
[18] ］Li H, Wang S Q, Ye H 2009 Acta Phys. Sin. 58 S223 (in Chinese) ［李虹、王绍青、叶恒强 2009 58 S223］
[19] ］Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592 (in Chinese) ［赵宗彦、柳清菊、张瑾、朱忠其 2007 56 6592］
[20] ］David Vanderbilt 1990 Phys. Rev. B 41 7892
[21] ］Peng X D, Zhu T, Wang F W 2009 Acta Phys. Sin. 58 3274 (in Chinese) ［彭先德、朱涛、王芳卫 2009 58 3274］
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[1] ［1］Godart C, Gupta L C, Nagarajan R, Dhar S K, Noel H, Potel M, Chandan Mazumdar, Zakir Hossain, C. Levy-Clement, Schiffmacher G, Padalia B D, Vijayaraghavan R 1995 Phys. Rev. B 51 489
[2] ［2］Kervan S, Kl A, zcan ?瘙塁, Gencer A 2004 Solid State Commun. 130 101
[3] ［3］Zhang Tiebang, Chen Yungui, Tang Yongbai, Zhang Enyao, Tu Mingjing 2006 Phys. Lett. A 354 462
[4] ［4］Di S Napoli, Llois A M, Bihlmayer G，Blugel 2007 Phys. Rev. B 75 104406
[5] ［5］Hofmann M, Campbell S J, Edge A V J 2004 Phys. Rev. B 69 174432
[6] ［6］Venturini G 1996 J. Alloys Compdounds 232 133
[7] ［7］Felner I 1984 Solid State Commun. 52 191
[8] ［8］Marianne Rotter, Marcus Tegel, Dirk Johrendt 2008 Phys. Rev. Lett. 101 107006
[9] ［9］Marianne Rotter, Marcus Tegel, Dirk Johrendt 2008 Phys. Rev. B 78 020503(R)
[10] ］Torikachvili M S, budko S L, Ni Ni, Canfield P C 2008 Phys. Rev. Lett. 101 057006
[11] ］Ma F J, Lu Z Y, Xiang T 2008 cond-mat.mtral-sci arXiv.org: 0806.3526 cond-mat.mtrl-sci
[12] ］Li Lingwei, Katsuhiko Nishimura 2009 J. Phys. D: Appl. Phys. 42 145003
[13] ］Shein I R, Ivanovskii A L 2009 Solid State Commun. 149 1860
[14] ］Takashi Mine, Hiroshi Yanagi, Toshio Kamiya, Yoichi Kamihara, Masahiro Hirano 2008 Solid State Commmun. 147 111
[15] ］Stepanohikova G F, Kuz′ma Yu B, Chernyak B I 1978 Dopovidi Akad. Nauk Ukr. RSR Ser. A 10 951
[16] ］Segall M D, Philip J D Lindan, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys: Condens. Matter. 14 2717
[17] ］John P. Perdew, Kieron Burke, Matthias Ernzerhof 1996 Phys. Rev. Lett. 77 3865
[18] ］Li H, Wang S Q, Ye H 2009 Acta Phys. Sin. 58 S223 (in Chinese) ［李虹、王绍青、叶恒强 2009 58 S223］
[19] ］Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592 (in Chinese) ［赵宗彦、柳清菊、张瑾、朱忠其 2007 56 6592］
[20] ］David Vanderbilt 1990 Phys. Rev. B 41 7892
[21] ］Peng X D, Zhu T, Wang F W 2009 Acta Phys. Sin. 58 3274 (in Chinese) ［彭先德、朱涛、王芳卫 2009 58 3274］
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