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
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
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.
Received: 06 February 2005
Revised: 11 April 2005
Accepted manuscript online:
(Elasticity and anelasticity, stress-strain relations)
Fund: 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).
Cite this article:
Li Cheng-Bin (李承斌), Li Ming-Kai (黎明锴), Yin Dong (尹东), Liu Fu-Qing (刘福庆), Fan Xiang-Jun (范湘军) First principles study on the charge density and the bulk modulus of the transition metals and their carbides and nitrides 2005 Chinese Physics 14 2287
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
