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

• 来源期刊: 中国物理(英文版)
• 关键词: density functional theory plane-wave pseudopotential method bulk modulus charge density
• 年，卷（期）: 2005,（11）
• 页码范围: 2287-2292
• 页数: 6页
• 语种: 英文

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.