Theoretical search for the CrB-type high-pressure phase in LiH, NaH, KH and RbH

被引：29

作者：

Ahuja, R ^{[1
]}

Eriksson, O ^{[1
]}

Johansson, B ^{[1
]}

机构：

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

来源：

PHYSICA B | 1999年 / 265卷 / 1-4期

关键词：

high pressure; alkali hydrides; electronic structure;

D O I：

10.1016/S0921-4526(98)01328-3

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have investigated LIH, NaH, KH and RbH theoretically 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 calculations predict CrB crystal structures at high pressure for RbH and KH but not for NaH and LiH. This phase is similar to the recent high-pressure experimental observations of crystallographic phase transformations in CsH. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：87 / 91

页数：5

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