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

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