Pressure-induced structural transformation in GaAs:: A molecular-dynamics study -: art. no. 195206

被引：31

作者：

Rino, JP ^{[1
]}

Chatterjee, A

Ebbsjö, I

Kalia, RK

Nakano, A

Shimojo, F

Vashishta, P

机构：

[1] Louisiana State Univ, Dept Phys & Astron, Concurrent Comp Lab Mat Simulat, Baton Rouge, LA 70803 USA

[2] Louisiana State Univ, Dept Comp Sci, Baton Rouge, LA 70803 USA

[3] Univ Fed Sao Carlos, Dept Phys, Sao Paulo, Brazil

[4] Univ Uppsala, Studsvik Neutron Res Lab, Nykoping, Sweden

[5] Hiroshima Univ, Fac Integrated Arts & Sci, Higashihiroshima 724, Japan

来源：

PHYSICAL REVIEW B | 2002年 / 65卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.65.195206

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Structural phase transformation in crystalline gallium arsenide is studied with the isothermal-isobaric molecular-dynamics method. The pair-distribution functions and bond-angle distributions indicate that the fourfold-coordinated zinc-blende structure transforms into a sixfold-coordinated orthorhombic structure under a pressure of 22 GPa. The reverse transformation, from an orthorhombic to a zinc-blende structure, shows hysteresis, and is observed at a pressure of congruent to10 GPa. Molecular-dynamics results are in good agreement with experiments. The energy barrier associated with this structural transformation is estimated to be similar to0.06 eV.

引用

页码：1 / 5

页数：5

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