High-pressure phases of silane

被引：578

作者：

Pickard, Chris J. ^{[1
]}

Needs, R. J. ^{[1
]}

机构：

[1] Cavendish Lab, Condensed Matter Theory Grp, Cambridge CB3 0HE, England

来源：

PHYSICAL REVIEW LETTERS | 2006年 / 97卷 / 04期

基金：

英国工程与自然科学研究理事会;

关键词：

Electronic structure - Enthalpy - High pressure effects - High temperature superconductors - Metallizing - Superconductivity;

D O I：

10.1103/PhysRevLett.97.045504

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

High-pressure phases of silane SiH4 are predicted using first-principles electronic structure methods. We search for low-enthalpy structures by relaxing from randomly chosen initial configurations, a strategy which is demonstrated to work well for unit cells containing up to at least ten atoms. We predict that silane will metallize at higher pressures than previously anticipated but might show high-temperature superconductivity at experimentally accessible pressures.

引用

页数：4

共 21 条

[11] First-principles calculations of self-interstitial defect structures and diffusion paths in silicon [J].

Needs, RJ .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (50) :10437-10450

[12] High-pressure phases of CaCO3:: Crystal structure prediction and experiment [J].

Oganov, AR ;

Glass, CW ;

Ono, S .

EARTH AND PLANETARY SCIENCE LETTERS, 2006, 241 (1-2) :95-103

[13]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[14] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS [J].

PERDEW, JP ;

ZUNGER, A .

PHYSICAL REVIEW B, 1981, 23 (10) :5048-5079

[15] Population analysis of plane-wave electronic structure calculations of bulk materials [J].

Segall, MD ;

Shah, R ;

Pickard, CJ ;

Payne, MC .

PHYSICAL REVIEW B, 1996, 54 (23) :16317-16320

[16] First-principles simulation: ideas, illustrations and the CASTEP code [J].

Segall, MD ;

Lindan, PJD ;

Probert, MJ ;

Pickard, CJ ;

Hasnip, PJ ;

Clark, SJ ;

Payne, MC .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) :2717-2744

[17] SOFT SELF-CONSISTENT PSEUDOPOTENTIALS IN A GENERALIZED EIGENVALUE FORMALISM [J].

VANDERBILT, D .

PHYSICAL REVIEW B, 1990, 41 (11) :7892-7895

[18]

WALES DJ, 2003, ENERGY LANDSCAPES, pCH6

[19] On the possibility of a metallic modification of hydrogen [J].

Wigner, E ;

Huntington, HB .

JOURNAL OF CHEMICAL PHYSICS, 1935, 3 (12) :764-770

[20] SI-III (BC-8) CRYSTAL PHASE OF SI AND C - STRUCTURAL-PROPERTIES, PHASE STABILITIES, AND PHASE-TRANSITIONS [J].

YIN, MT .

PHYSICAL REVIEW B, 1984, 30 (04) :1773-1776

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