Pressure induced metallization of Germane

被引:54
作者
Martinez-Canales, M.
Bergara, A.
Feng, J.
Grochala, W.
机构
[1] Euskal Herriko Unibertsitatea, Mat Kondentsatuaren Fis Saila, Zientzia Teknol Fak, Bilbao 48080, Basque Country, Spain
[2] DIPC, Donostia San Sebastian, Basque Country, Spain
[3] Cornell Univ, Dept Chem & Biol Chem, Ithaca, NY 14853 USA
[4] Univ Warsaw, Lab Technol Novel Funct Mat, Interdisciplinary Ctr Math & Computat Modeling, PL-02106 Warsaw, Poland
[5] Univ Warsaw, Dept Chem, PL-02093 Warsaw, Poland
关键词
ab initio calculations; high pressure; electronic structure; phase transitions;
D O I
10.1016/j.jpcs.2006.05.050
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Recently reported superconductivity in lithium under pressure has renewed the interest on hydrogen and hydrogen-rich systems in the long standing quest for room temperature superconductivity. Although the required metallization of pure hydrogen cannot be achieved within correct experimental capabilities, chemical precompression exerted by heavier atoms in compounds with a large hydrogen content is expected to imply that lower pressures might be required to attain the metallic transition in these alloys. In this article, we present an ab initio analysis of pressure induced metallization of germane, as a particular case between group IVa hydrides. According to our calculations, metallization of germane is predicted to occur at an experimentally accessible pressure of around 70 GPa, which corresponds to a compression factor of 3.4. (c) 2006 Elsevier Ltd. All rights reserved.
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页码:2095 / 2099
页数:5
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