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

作　　者：李承斌 黎明锴 尹东 刘福庆 范湘军 

机构地区：[1]Department of Physics and Center of Nanosclence and Nanotechnology Research, Wuhan University, Wuhan 430072, China [2]Quantum-Functional Semiconductor Research Center, Dongguk University, Seoul 100-715, Korea [3]Department of Physics, Jiaghan University, Wuhan 430056, China

出　　处：《Chinese Physics B》2005年第11期2287-2292,共6页中国物理B（英文版）

基　　金：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）.

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.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 chargedensity 

分 类 号：O46[理学—电子物理学]