Transition metals and their carbides and nitrides:: Trends in electronic and structural properties

被引:237
作者
Grossman, JC [1 ]
Mizel, A
Côté, M
Cohen, ML
Louie, SG
机构
[1] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Sci Mat, Berkeley, CA 94720 USA
关键词
D O I
10.1103/PhysRevB.60.6343
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
A study of the structural and electronic properties of selected transition metals and their carbides and nitrides is presented. We focus on assessing trends of possible importance for understanding their hardness. Lattice constants, bulk moduli (B-o), and charge densities are calculated using the local density approximation with a pseudopotential plane wave approach. An fee lattice is employed for the transition metal elements in order to make comparisons and study trends relateable to their carbides and nitrides. Our results show that both increasing the number of valence d electrons and the presence off electrons in the core lead to larger (B-o). Charge density plots and histograms enable us to explain the nature of the charge distribution in the interstitial region for the different compounds considered. In addition, we include the heavier elements seaborgium, bohrium, and hasnium in order to test further trends. Surprisingly, the calculated B-o for Hs is comparable to that of diamond. [S0163-1829(99)03630-9].
引用
收藏
页码:6343 / 6347
页数:5
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