FROM HEXAGONAL CLOSE-PACKED TO RHOMBOHEDRAL STRUCTURE - RELATIVISTIC EFFECTS IN ZN, CD, AND HG

被引：24

作者：

SINGH, PP

机构：

[1] Department of Chemistry and Materials Science, L-268, Lawrence Livermore National Laboratory, Livermore

来源：

PHYSICAL REVIEW LETTERS | 1994年 / 72卷 / 15期

关键词：

D O I：

10.1103/PhysRevLett.72.2446

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study the effects of relativity on the stability of group II elements Zn, Cd, and Hg in face-centered cubic (fcc) and hexagonal close-packed (hcp) structures. A comparison of nonrelativistic and scalar-relativistic results for both the fcc and the hcp phases of these elements, obtained self-consistently, clearly shows that the change in the most stable crystal structure from the hcp to the fcc-like rhombohedral, as one goes from Zn to Hg, is due to relativity. The stability of different structures is explained in terms of the increase in s-p hybridization resulting from relativity.

引用

页码：2446 / 2449

页数：4

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