First-principles calculation on phase stability and metallization in GeH_4 under pressure

Zhi Li; Wen Yu; Changqing Jin

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First-principles calculation on phase stability and metallization in GeH_4 under pressure

机译：压力下GeH_4相稳定性和金属化的第一性原理计算

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Using a first-principles calculation, we investigated some possible structures of GeH_4 similar to those of SiH_4 investigated by Feng et al. [J. Feng, W. Grochala, T. Jaron, R. Hoffmann, A. Bergara, N.W. Aschcroft, Phys. Rev. Lett. 96 (2006) 017006] and determined their metallization pressures. It is found that GeH_4 has different case with SiH_4 and has lower metallization pressure. Structure T_2 in germane emerges as an enthalpically competitive structure over the pressure range 55-62 GPa. The metallization pressure for GeH_4 with T_3 structure is about 50 GPa, which is much lower than that of 91 GPa assumed for the O_3 phase of SiH_4, i.e. GeH_4 could be easier to be metallized than SiH_4.

机译：使用第一性原理计算，我们研究了一些可能的GeH_4结构，类似于Feng等人研究的SiH_4。 [J.冯·格罗恰拉（T. Jaron），霍夫曼（R. Aschcroft，物理学牧师96（2006）017006]并确定其金属化压力。发现GeH_4与SiH_4具有不同的情况，并且具有较低的金属化压力。在压力55-62 GPa范围内，结构T_2成为一种竞争激烈的竞争结构。具有T_3结构的GeH_4的金属化压力约为50 GPa，远低于SiH_4的O_3相所假定的91 GPa的压力，即GeH_4比SiH_4更容易金属化。

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来源
《Solid State Communications》 |2007年第7期|353-357|共5页
作者
Zhi Li; Wen Yu; Changqing Jin;
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作者单位

National lab for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100080, PR China;

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原文格式 PDF
正文语种 eng
中图分类固体物理学;
关键词
D. First-principles calculations; D. Phase transition; E. High pressure;

机译：D.第一性原理计算;D.相变;E.高压;

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First-principles calculation on phase stability and metallization in GeH_4 under pressure

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