中国物理B ›› 2005, Vol. 14 ›› Issue (11): 2287-2292.doi: 10.1088/1009-1963/14/11/024

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First principles study on the charge density and the bulk modulus of the transition metals and their carbides and nitrides

李承斌1, 刘福庆1, 范湘军1, 黎明锴2, 尹东3   

  1. (1)Department of Physics and Center of Nanoscience and Nanotechnology Research,Wuhan University, Wuhan 430072}, China; (2)Department of Physics and Center of Nanoscience and Nanotechnology Research,Wuhan University, Wuhan 430072}, China;Quantum-Functional Semiconductor Research Center, Dongguk University,Seoul 100-715, Korea; (3)Department of Physics, Jianghan University, Wuhan 430056, China
  • 收稿日期:2005-02-06 修回日期:2005-04-11 出版日期:2005-11-20 发布日期:2005-11-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 50175082 and 10275049),and the Fund for the Doctoral Program of Higher Education (Grant No 2002486016).

First principles study on the charge density and the bulk modulus of the transition metals and their carbides and nitrides

Li Cheng-Bin (李承斌)a, Li Ming-Kai (黎明锴)ab, Yin Dong (尹东)c, Liu Fu-Qing (刘福庆)a, Fan Xiang-Jun (范湘军)a   

  1. a Department of Physics and Center of Nanoscience and Nanotechnology Research, Wuhan University, Wuhan 430072, China; b Quantum-Functional Semiconductor Research Center, Dongguk University, Seoul 100-715, Korea; c Department of Physics, Jianghan University, Wuhan 430056, China
  • Received:2005-02-06 Revised:2005-04-11 Online:2005-11-20 Published:2005-11-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 50175082 and 10275049),and the Fund for the Doctoral Program of Higher Education (Grant No 2002486016).

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摘要： A first principles study of the electronic properties and bulk modulus (B0 of the fcc and bcc transition metals, transition metal carbides and nitrides is presented. The calculations were performed by plane-wave pseudopotential method in the framework of the density functional theory with local density approximation. The density of states and the valence charge densities of these solids are plotted. The results show that B0 does not vary monotonically when the number of the valence d electrons increases. B0 reaches a maximum and then decreases for each of the four sorts of solids. It is related to the occupation of the bonding and anti-bonding states in the solid. The value of the valence charge density at the midpoint between the two nearest metal atoms tends to be proportional to B0.

关键词: density functional theory, plane-wave pseudopotential method, bulk modulus, charge density

Abstract: A first principles study of the electronic properties and bulk modulus (B0 of the fcc and bcc transition metals, transition metal carbides and nitrides is presented. The calculations were performed by plane-wave pseudopotential method in the framework of the density functional theory with local density approximation. The density of states and the valence charge densities of these solids are plotted. The results show that B0 does not vary monotonically when the number of the valence d electrons increases. B0 reaches a maximum and then decreases for each of the four sorts of solids. It is related to the occupation of the bonding and anti-bonding states in the solid. The value of the valence charge density at the midpoint between the two nearest metal atoms tends to be proportional to B0.

Key words: density functional theory, plane-wave pseudopotential method, bulk modulus, charge density

中图分类号:  (Elasticity)

  • 62.20.D-
71.20.Be (Transition metals and alloys) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)