Negative compressibility in platinum sulfide using density-functional theory

Arnaud Marmier, Petros S. Ntoahae, Phuti E. Ngoepe, David G. Pettifor, and Stephen C. Parker
Phys. Rev. B 81, 172102 – Published 19 May 2010

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.

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  • Received 21 August 2009

DOI:https://doi.org/10.1103/PhysRevB.81.172102

©2010 American Physical Society

Authors & Affiliations

Arnaud Marmier1,*, Petros S. Ntoahae2, Phuti E. Ngoepe2, David G. Pettifor3, and Stephen C. Parker4

  • 1School of Engineering, Computer Science and Mathematics, University of Exeter, Exeter EX4 4QF, United Kingdom
  • 2Material Modeling Centre, University of Limpopo, ZA-0727 Sovenga, South Africa
  • 3Department of Materials, University of Oxford, Oxford OX1 3PH, United Kingdom
  • 4Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom

  • *Corresponding author.

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Issue

Vol. 81, Iss. 17 — 1 May 2010

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