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

共 16 条

[1] Theoretical high-pressure studies of caesium hydride [J].

Ahuja, R ;

Eriksson, O ;

Wills, JM ;

Johansson, B .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, 10 (09) :L153-L158

[2] SPECIAL POINTS IN BRILLOUIN ZONE [J].

CHADI, DJ ;

COHEN, ML .

PHYSICAL REVIEW B, 1973, 8 (12) :5747-5753

[3]

DAAMS JLC, 1991, ATLAS CRYSTAL STRUCT, V2, P2522

[4] HIGH-PRESSURE STUDIES OF NAH TO 54 GPA [J].

DUCLOS, SJ ;

VOHRA, YK ;

RUOFF, AL ;

FILIPEK, S ;

BARANOWSKI, B .

PHYSICAL REVIEW B, 1987, 36 (14) :7664-7667

[5] BRILLOUIN-ZONE INTEGRATION BY FOURIER QUADRATURE - SPECIAL POINTS FOR SUPERLATTICE AND SUPERCELL CALCULATIONS [J].

FROYEN, S .

PHYSICAL REVIEW B, 1989, 39 (05) :3168-3172

[6] NEW HIGH-PRESSURE CRYSTAL-STRUCTURE AND EQUATION OF STATE OF CESIUM HYDRIDE TO 253-GPA [J].

GHANDEHARI, K ;

LUO, H ;

RUOFF, AL ;

TRAIL, SS ;

DISALVO, FJ .

PHYSICAL REVIEW LETTERS, 1995, 74 (12) :2264-2267

[7] EXPLICIT LOCAL EXCHANGE-CORRELATION POTENTIALS [J].

HEDIN, L ;

LUNDQVIS.BI .

JOURNAL OF PHYSICS PART C SOLID STATE PHYSICS, 1971, 4 (14) :2064-&

[8] HIGH-PRESSURE X-RAY-INVESTIGATION OF THE ALKALI HYDRIDES NAH, KH, RBH AND CSH [J].

HOCHHEIMER, HD ;

STROSSNER, K ;

HONLE, W ;

BARANOWSKI, B ;

FILIPEK, F .

JOURNAL OF THE LESS-COMMON METALS, 1985, 107 (02) :L13-L14

[9]

HOCHHEIMER HD, 1985, Z PHYS CHEM, V143, P189

[10] Equation of state of 7LiH and 7LiD from x-ray diffraction to 94 GPa [J].

Loubeyre, P ;

Le Toullec, R ;

Hanfland, M ;

Ulivi, L ;

Datchi, F ;

Hausermann, D .

PHYSICAL REVIEW B, 1998, 57 (17) :10403-10406

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