High-pressure phases of lead chalcogenides

▶ We show that the intermediate phase transition for these compounds is not the GeS nor the TlI type structures, as previously reported, but the orthorhombic Pnma phase. ▶ All these compounds are predicted to undergo a structural phase transition from the rocksalt to Pnma phase at about 8.13, 7.45 a...

Full description

Saved in:
Bibliographic Details
Published in:Materials chemistry and physics 2011-04, Vol.126 (3), p.707-710
Main Authors: Bencherif, Y., Boukra, A., Zaoui, A., Ferhat, M.
Format: Article
Language:English
Subjects:
A. Chalcogenides
C. Ab initio
C. High pressure
Chalcogenides
Electronic structure
Intermetallics
Lead base alloys
Lead tellurides
Phase transformations
Phases
Wurtzite
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:▶ We show that the intermediate phase transition for these compounds is not the GeS nor the TlI type structures, as previously reported, but the orthorhombic Pnma phase. ▶ All these compounds are predicted to undergo a structural phase transition from the rocksalt to Pnma phase at about 8.13, 7.45 and 5.40 GPa for PbS, PbSe and PbTe respectively. ▶ Further structural phase transitions from this intermediate phase to the CsCl phase have been predicted at about 25.3, 18.76 and 15.43 GPa for PbS, PbSe and PbTe respectively. Ab initio electronic structures have been carried out to find the pressure-induced structural phase transitions of lead chalcogenides (PbS, PbSe and PbTe) compounds. The zinc-blende, wurtzite, rocksalt, CsCl, GeS, TlI and orthorhombic Pnma phases are considered. Results show that the intermediate phase transition for these compounds is not the GeS nor the TlI type structures, as previously reported, but the orthorhombic Pnma phase. All these compounds are predicted to undergo a structural phase transition from the rocksalt to Pnma phase at about 8.13, 7.45 and 5.40 GPa for PbS, PbSe and PbTe respectively. Moreover, further structural phase transitions from this intermediate phase to the CsCl phase have been predicted at about 25.3, 18.76 and 15.43 GPa for PbS, PbSe and PbTe respectively.
ISSN:0254-0584
1879-3312
DOI:10.1016/j.matchemphys.2010.12.056