Theoretical prediction of a phase transition in gold

被引：42

作者：

Ahuja, R

Rekhi, S

Johansson, B

机构：

[1] Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

[2] Florida Int Univ, CesMEC, Miami, FL 33199 USA

[3] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

来源：

PHYSICAL REVIEW B | 2001年 / 63卷 / 21期

关键词：

D O I：

10.1103/PhysRevB.63.212101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We performed theoretical investigations on gold under high pressure through first principles self-consistent total-energy calculations within the local-density approximation as well as generalized gradient approximation using full-potential muffin-tin-orbital method and found a phase transition from fee-type to hcp-type of structure at 241 GPa. The stability of this phase has been explained through electronic density of state.

引用

页数：3

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