Theoretical prediction of a phase transition in gold

被引：41
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.
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