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YFe2B2电子结构的第一性原理计算

谭兴毅 金克新 陈长乐 周超超

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YFe2B2电子结构的第一性原理计算

谭兴毅, 金克新, 陈长乐, 周超超

Electronic structure of YFe2B2by first-principles calculation

Tan Xing-Yi, Jin Ke-Xin, Chen Chang-Le, Zhou Chao-Chao
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  • 基于密度泛函理论,从头计算了具有ThCr2Si2型四方晶系的稀土金属化合物Yfe2B2体相的物理特性.能量计算结果表明Yfe2B2体相处于顺磁金属态;而能带结构、态密度、布居数以及差分电荷 分布的计算结果表明Y原子的5s,5p电子具有很强的局域性;Fe原子的3d电子和B的1s,2s和2p电子强烈耦合,使得最近邻Fe原子与B原子形成了Fe—B共价键;最近邻的两个Fe原子之间由于
    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.
    • 基金项目: 国家自然科学基金(批准号:50331040和50702046),西北工业大学基础研究基金(批准号:NPU-FFR-JC20821)和西北工业大学“翱翔之星”项目资助的课题.
    [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, Kl 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, budko 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 物理学报 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 物理学报 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 物理学报 58 3274]

  • [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, Kl 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, budko 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 物理学报 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 物理学报 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 物理学报 58 3274]

计量
  • 文章访问数:  4655
  • PDF下载量:  871
  • 被引次数: 0
出版历程
  • 收稿日期:  2009-07-24
  • 修回日期:  2009-09-06
  • 刊出日期:  2010-05-15

YFe2B2电子结构的第一性原理计算

  • 1. 西北工业大学凝聚态结构与性质陕西省重点实验室,西安 710072
    基金项目: 

    国家自然科学基金(批准号:50331040和50702046),西北工业大学基础研究基金(批准号:NPU-FFR-JC20821)和西北工业大学“翱翔之星”项目资助的课题.

摘要: 基于密度泛函理论,从头计算了具有ThCr2Si2型四方晶系的稀土金属化合物Yfe2B2体相的物理特性.能量计算结果表明Yfe2B2体相处于顺磁金属态;而能带结构、态密度、布居数以及差分电荷 分布的计算结果表明Y原子的5s,5p电子具有很强的局域性;Fe原子的3d电子和B的1s,2s和2p电子强烈耦合,使得最近邻Fe原子与B原子形成了Fe—B共价键;最近邻的两个Fe原子之间由于

English Abstract

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