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Stability and Structural Properties of ZnS and ZnSe under High Pressure
Author(s) -
Qteish A.,
Muñoz A.
Publication year - 2001
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200101)223:2<417::aid-pssb417>3.0.co;2-u
Subject(s) - pseudopotential , cinnabar , phase (matter) , zinc , materials science , structural stability , high pressure , mineralogy , crystallography , chemical physics , chemistry , thermodynamics , condensed matter physics , metallurgy , physics , hematite , organic chemistry , structural engineering , engineering
The structural phase transformations of ZnS and ZnSe under high pressure are studied by using a first‐principles pseudopotential method and the local density approximation for the exchange–correlation potential. ZnS and ZnSe are found to have very similar structural systematics under high pressure. In both compounds, the SC16 phase (simple cubic with 16‐atom basis) is predicted to be thermodynamically stable before the rock‐salt structure. The cinnabar structure of both systems is found to be unstable. The structural properties of the zinc‐blende, rock‐salt, cinnabar and SC16 phases are presented.