Pressure-induced structural transformation in GaAs: A molecular-dynamics study

José Pedro Rino; Alok Chatterjee; Ingvar Ebbsjö; Rajiv K. Kalia; Aiichiro Nakano; Fuyuki Shimojo; Priya Vashishta

Pressure-induced structural transformation in GaAs: A molecular-dynamics study

José Pedro Rino
, Alok Chatterjee
, Ingvar Ebbsjö
, Rajiv K. Kalia
, Aiichiro Nakano
, Fuyuki Shimojo
, Priya Vashishta

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

Abstract

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 ≅10 GPa. Molecular- dynamics results are in good agreement with experiments. The energy barrier associated with this structural transformation is estimated to be ∼0.06 eV.

Original language	English
Pages (from-to)	1952061-1952065
Number of pages	5
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	65
Issue number	19
State	Published - May 15 2002
Externally published	Yes

Cite this

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title = "Pressure-induced structural transformation in GaAs: A molecular-dynamics study",

abstract = "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 ≅10 GPa. Molecular- dynamics results are in good agreement with experiments. The energy barrier associated with this structural transformation is estimated to be ∼0.06 eV.",

author = "Rino, \{Jos{\'e} Pedro\} and Alok Chatterjee and Ingvar Ebbsj{\"o} and Kalia, \{Rajiv K.\} and Aiichiro Nakano and Fuyuki Shimojo and Priya Vashishta",

year = "2002",

month = may,

day = "15",

language = "English",

volume = "65",

pages = "1952061--1952065",

journal = "Physical Review B - Condensed Matter and Materials Physics",

issn = "1098-0121",

publisher = "American Physical Society",

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TY - JOUR

T1 - Pressure-induced structural transformation in GaAs: A molecular-dynamics study

AU - Rino, José Pedro

AU - Chatterjee, Alok

AU - Ebbsjö, Ingvar

AU - Kalia, Rajiv K.

AU - Nakano, Aiichiro

AU - Shimojo, Fuyuki

AU - Vashishta, Priya

PY - 2002/5/15

Y1 - 2002/5/15

N2 - 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 ≅10 GPa. Molecular- dynamics results are in good agreement with experiments. The energy barrier associated with this structural transformation is estimated to be ∼0.06 eV.

AB - 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 ≅10 GPa. Molecular- dynamics results are in good agreement with experiments. The energy barrier associated with this structural transformation is estimated to be ∼0.06 eV.

UR - https://www.scopus.com/pages/publications/0037092774

M3 - Article

SN - 1098-0121

VL - 65

SP - 1952061

EP - 1952065

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 19

ER -

Pressure-induced structural transformation in GaAs: A molecular-dynamics study

Abstract

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