dc.contributor.author | Marmier, Arnaud | |
dc.contributor.author | Ntoahae, Petros S. | |
dc.contributor.author | Ngoepe, Phuti E. | |
dc.contributor.author | Pettifor, David G. | |
dc.contributor.author | Parker, Stephen C. | |
dc.date.accessioned | 2013-06-04T14:10:35Z | |
dc.date.issued | 2010-05-19 | |
dc.description.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. | en_GB |
dc.identifier.citation | Vol. 81, Issue 17, article 172102 | en_GB |
dc.identifier.doi | 10.1103/PhysRevB.81.172102 | |
dc.identifier.uri | http://hdl.handle.net/10871/9836 | |
dc.language.iso | en | en_GB |
dc.publisher | American Physical Society | en_GB |
dc.title | Negative compressibility in platinum sulfide using density-functional theory | en_GB |
dc.type | Article | en_GB |
dc.date.available | 2013-06-04T14:10:35Z | |
dc.identifier.issn | 1098-0121 | |
dc.description | Copyright © 2010 The American Physical Society | en_GB |
dc.identifier.eissn | 1550-235X | |
dc.identifier.journal | Physical Review B - Condensed Matter and Materials Physics | en_GB |