Theoretical high-pressure studies of Cs metal

被引：5

作者：

Ahuja, R ^{[1
]}

Eriksson, O ^{[1
]}

Johansson, B ^{[1
]}

机构：

[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, Box 530, S-75121 Uppsala, Sweden

来源：

PHYSICAL REVIEW B | 2001年 / 63卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.63.014102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have studied the crystal structures of cesium metal under high compressions by means of first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital (FPLMTO) method. Our results confirm the recent high pressure experimental observations of crystallographic phase transformation sin Cs [Schwarz et al. Phys. Rev. Lett. 81, 2711 (1998)]. The calculated transition pressures agree well with the measured data. Also the computed axial c/a ratio for Cs-IV and Cs-VI is found to be in good agreement with experiment. Similarly the calculated a/b, c/d ratios as well as the three internal parameters for the Cs-V phase agrees ver well with measurement. The structural stability of different phases in Cs is also supported by canonical d-band model calculations.

引用

页数：3

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