Octahedral structure of liquid GeSb2Te4 alloy:: First-principles molecular dynamics study

被引：35

作者：

Bichara, Christophe

Johnson, Mark

Gaspard, Jean Pierre

机构：

[1] CNRS, CRMCN, F-13288 Marseille, France

[2] Univ Aix Marseille, F-13288 Marseille, France

[3] Inst Max Von Laue Paul Langevin, F-38042 Grenoble, France

[4] Univ Liege, B-4000 Sart Tilman Par Liege, Belgium

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 06期

关键词：

D O I：

10.1103/PhysRevB.75.060201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structure of liquid GeSb2Te4 alloys is investigated using first-principles molecular dynamics at three densities: the experimental one and two other densities, 7% and 15% lower, respectively. Contrary to what has been reported for amorphous phases, no departure from an octahedral local environment, with bond angles around 90 degrees-95 degrees, is observed. Expanding the liquid results in an increasing distortion of the local environment by a Peierls-like mechanism.

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