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Theoretical Study of a new Transition Sequence in III-V Compounds: High-Pressure Phases of InSb

Published online by Cambridge University Press:  16 February 2011

Alberto García ,
Marvin L. Cohen  and
S. B. Zhang
Alberto García
Affiliation:
Department of Physics, University of California, and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720
Marvin L. Cohen
Affiliation:
Department of Physics, University of California, and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720
S. B. Zhang
Affiliation:
Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, CA 94304
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Abstract

A detailed study of the pressure-induced phase transitions at zero temperature in InSb up to 40 GPa using a first-principles pseudopotential total-energy method is presented. In addition to InSb(I) (cubic) and (II) (polar β-Sn), we identify InSb(III) as a hexagonal phase (found earlier for GaSb) and (VI) as a polar bcc phase in agreement with recent experiments. New structural models, orthorhombic polar β-Sn and body-centered orthorhombic, are proposed as candidates for the InSb(IV) and (V) phases based on total-energy minimizations. These findings are compared with recent results for GaAs to illustrate the trends in transition paths among III-V compounds.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 89
Copyright
Copyright © Materials Research Society 1990

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References

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