Negative compressibility in platinum sulfide using density-functional theory

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

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33 Citations (SciVal)


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
Issue number17
Publication statusPublished - May 2010


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