Title
High pressure properties of the alkaline-earth sulphides High pressure properties of the alkaline-earth sulphides
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Berlin ,
Subject
Physics
Source (journal)
Physica status solidi: B: basic research. - Berlin
Volume/pages
190(1995) :1 , p. 193-197
ISSN
0370-1972
ISI
A1995RM43600026
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The alkaline-earth sulphides MgS, CaS, SrS, and BaS naturally occur in the rocksalt (B1) structure. Under pressure they undergo a structural phase transformation to the cesiumchloride (B2) structure. Ab-initio local density nonlocal pseudopotential calculations of the total energy of the first three compounds are performed in the B1, B2, and in the zincblende (B3) structure. It is found that the B1 structure is stable at normal conditions while the B3 structure is unstable under all conditions. The B1 to B2 phase transformation occurs at, respectively, 230.7, 49.8, and 20.9 GPa. Recent experimental estimates of these transition pressures are 44 and 37.1 GPa for CaS. The calculated lattice constants, bulk moduli, and their pressure derivatives agree well with the experimental values.
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