Negative compressibility in platinum sulfide using density-functional theory

A Marmier, P S Ntoahae, P E Ngoepe, D G Pettifor, Stephen C Parker

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

The structural and dynamic properties of the mineral Cooperite (PtS) are investigated using density-functional theory. The results show that a competition with the less symmetric but more compact PdS structure leads to a phase transition when the pressure is increased. However, before the phase transition, PtS displays a rare anomalous elastic behavior by expanding along its long axis under hydrostatic pressure. We report the elastic constants of PtS and interpret this negative linear compressibility in the context of a displacive phase transition. We also show that the real structure of PtS is less symmetric than originally determined by experiment.
Original languageEnglish
Article number172102
JournalPhysical Review B
Volume81
Issue number17
DOIs
Publication statusPublished - May 2010

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Sulfides
Platinum
Compressibility
compressibility
Density functional theory
sulfides
platinum
Phase transitions
density functional theory
Elastic constants
Hydrostatic pressure
hydrostatic pressure
dynamic characteristics
Minerals
elastic properties
minerals
Experiments

Cite this

Negative compressibility in platinum sulfide using density-functional theory. / Marmier, A; Ntoahae, P S; Ngoepe, P E; Pettifor, D G; Parker, Stephen C.

In: Physical Review B, Vol. 81, No. 17, 172102, 05.2010.

Research output: Contribution to journalArticle

Marmier, A ; Ntoahae, P S ; Ngoepe, P E ; Pettifor, D G ; Parker, Stephen C. / Negative compressibility in platinum sulfide using density-functional theory. In: Physical Review B. 2010 ; Vol. 81, No. 17.
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