| dc.contributor.author | Durandurdu, Murat | |
| dc.date.accessioned | 2019-11-24T20:37:36Z | |
| dc.date.available | 2019-11-24T20:37:36Z | |
| dc.date.issued | 2010 | |
| dc.identifier.issn | 0301-0104 | |
| dc.identifier.uri | https://dx.doi.org/10.1016/j.chemphys.2010.02.019 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12513/2388 | |
| dc.description | WOS: 000276819900001 | en_US |
| dc.description.abstract | Pressure-induced phase transition of CdSe is studied using constant pressure ab initio molecular dynamic simulations. A phase transition from the wurtzite structure to a rocksalt structure is successfully observed through the simulations. Based on the constant pressure simulation's results, we propose a transformation mechanism having two orthorhombic intermediate phases within Cmc2(1) and Cmcm symmetries. (c) 2010 Elsevier B.V. All rights reserved. | en_US |
| dc.description.sponsorship | Scientific and Technical Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [BIDEB-2221] | en_US |
| dc.description.sponsorship | All calculations were performed during the author's visit to Ahi Evran Universitesi supported by the Scientific and Technical Research Council of Turkey (TUBITAK) BIDEB-2221. The calculations were run on Sacagawea, 128 processor Beowulf cluster, at the University of Texas at El Paso. | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | ELSEVIER SCIENCE BV | en_US |
| dc.relation.isversionof | 10.1016/j.chemphys.2010.02.019 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Phase transformation | en_US |
| dc.subject | Semiconductors | en_US |
| dc.subject | Intermediate phase | en_US |
| dc.title | Orthorhombic intermediate phases for the wurtzite-to-rocksalt phase transformation of CdSe: An ab initio constant pressure study | en_US |
| dc.type | article | en_US |
| dc.relation.journal | CHEMICAL PHYSICS | en_US |
| dc.contributor.department | Kırşehir Ahi Evran Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü | en_US |
| dc.identifier.volume | 369 | en_US |
| dc.identifier.issue | 2.Mar | en_US |
| dc.identifier.startpage | 55 | en_US |
| dc.identifier.endpage | 58 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
