Comment on "Theoretical prediction of phase transition in gold" -: art. no. 176201

被引：15
|
作者：
Söderlind, P [1 ]
机构：
[1] Lawrence Livermore Natl Lab, Dept Phys, Livermore, CA 94550 USA
来源：
PHYSICAL REVIEW B | 2002年 / 66卷 / 17期
关键词：
D O I：
10.1103/PhysRevB.66.176201
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural properties of compressed gold are studied from first-principles theory. A new bcc phase is predicted to be stable as the ultimate high-pressure phase and not the hcp phase that was suggested by Ahuja [Phys. Rev. B 63, 212101 (2001)]. Semicore 5p states are broadened under high pressures and begin to hybridize with the 5d band and this modification of the electronic structure favors the bcc over the fcc and hcp structures at megabar pressures.
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页码：1 / 2
页数：2
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