Negative compressibility in platinum sulfide using density-functional theory
Marmier, Arnaud; Ntoahae, Petros S.; Ngoepe, Phuti E.; et al.Pettifor, David G.; Parker, Stephen C.
Date: 19 May 2010
Article
Journal
Physical Review B - Condensed Matter and Materials Physics
Publisher
American Physical Society
Publisher DOI
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 ...
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.
Engineering
Faculty of Environment, Science and Economy
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