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Title: Instability of the high-pressure CsCl structure in most III-V semiconductors

Abstract

Using the density-functional linear response method, we study dynamical instabilities of the high-pressure CsCl phase in III-V semiconductors. For InSb, we find no phonon instability that could prevent the CsCl phase from forming, consistent with the experimental observation. In contrast, for the more ionic GaP, GaAs, InP, and InAs, we find that, while statically stable, the CsCl phase is dynamically unstable at high pressures with respect to transverse-acoustic [{xi}{xi}0] phonons. Analysis of the soft normal modes via {open_quotes}isotropy subgroup{close_quotes} suggests two candidate structures that will replace CsCl structure at high pressure: the tP4 (B10) InBi type and the oP4 (B19) AuCd type. Experimental examination of these predictions is called for. {copyright} {ital 1999} {ital The American Physical Society}

Authors:
; ;  [1]
  1. National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
Publication Date:
OSTI Identifier:
686558
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 60; Journal Issue: 12; Other Information: PBD: Sep 1999
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; PHASE STABILITY; SEMICONDUCTOR MATERIALS; HIGH PRESSURE; PHASE TRANSFORMATIONS; GALLIUM PHOSPHIDES; GALLIUM ARSENIDES; INDIUM PHOSPHIDES; INDIUM ARSENIDES; INDIUM ANTIMONIDES; NORMAL-MODE ANALYSIS

Citation Formats

Kim, K., Ozolins, V., and Zunger, A. Instability of the high-pressure CsCl structure in most III-V semiconductors. United States: N. p., 1999. Web. doi:10.1103/PhysRevB.60.R8449.
Kim, K., Ozolins, V., & Zunger, A. Instability of the high-pressure CsCl structure in most III-V semiconductors. United States. doi:10.1103/PhysRevB.60.R8449.
Kim, K., Ozolins, V., and Zunger, A. Wed . "Instability of the high-pressure CsCl structure in most III-V semiconductors". United States. doi:10.1103/PhysRevB.60.R8449.
@article{osti_686558,
title = {Instability of the high-pressure CsCl structure in most III-V semiconductors},
author = {Kim, K. and Ozolins, V. and Zunger, A.},
abstractNote = {Using the density-functional linear response method, we study dynamical instabilities of the high-pressure CsCl phase in III-V semiconductors. For InSb, we find no phonon instability that could prevent the CsCl phase from forming, consistent with the experimental observation. In contrast, for the more ionic GaP, GaAs, InP, and InAs, we find that, while statically stable, the CsCl phase is dynamically unstable at high pressures with respect to transverse-acoustic [{xi}{xi}0] phonons. Analysis of the soft normal modes via {open_quotes}isotropy subgroup{close_quotes} suggests two candidate structures that will replace CsCl structure at high pressure: the tP4 (B10) InBi type and the oP4 (B19) AuCd type. Experimental examination of these predictions is called for. {copyright} {ital 1999} {ital The American Physical Society}},
doi = {10.1103/PhysRevB.60.R8449},
journal = {Physical Review, B: Condensed Matter},
number = 12,
volume = 60,
place = {United States},
year = {1999},
month = {9}
}