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Theoretical study of ZnS under high pressure
Author(s) -
LópezSolano J.,
Mujica A.,
RodríguezHernández P.,
Muñoz A.
Publication year - 2003
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/pssb.200301601
Subject(s) - pseudopotential , formalism (music) , local density approximation , condensed matter physics , high pressure , density functional theory , materials science , chemistry , thermodynamics , electronic structure , physics , computational chemistry , art , musical , visual arts
The structural phase transformations under pressure of ZnS are studied within the density functional formalism, using the local density approximation and pseudopotential scheme. We show results in agreement with the well‐established zinc‐blende and NaCl phases present at low pressures, and also confirm a recently proposed Cmcm structure found experimentally by Desgreniers et al. [Phys. Rev. B 61 , 8726 (2000)] to be more stable than NaCl at pressures higher than 65 GPa.