Theory of Systematic Absence of NaCl-Type ( β-Sn–Type) High Pressure Phases in Covalent (Ionic) Semiconductors

V. Ozoliņš and Alex Zunger
Phys. Rev. Lett. 82, 767 – Published 25 January 1999
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Abstract

Recent high pressure x-ray experiments show that, contrary to traditional expectations, the NaCl structure is not present in covalent semiconductors, and the diatomic βSn structure is absent in all compound semiconductors. We explain these systematic absences in terms of dynamical phonon instabilities of the NaCl and βSn crystal structures. Covalent materials in the NaCl structure become dynamically unstable with respect to the transverse acoustic TA[001] phonon, while ionic compounds in the βSn structure exhibit phonon instabilities in the longitudinal optical LO[00ξ] branch. The latter lead to predicted new high pressure phases of octet semiconductors.

  • Received 23 July 1998

DOI:https://doi.org/10.1103/PhysRevLett.82.767

©1999 American Physical Society

Authors & Affiliations

V. Ozoliņš and Alex Zunger

  • National Renewable Energy Laboratory, Golden, Colorado 80401

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Vol. 82, Iss. 4 — 25 January 1999

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