| dc.contributor.author | Durandurdu, Murat | |
| dc.date.accessioned | 2019-11-24T20:37:39Z | |
| dc.date.available | 2019-11-24T20:37:39Z | |
| dc.date.issued | 2010 | |
| dc.identifier.issn | 0301-0104 | |
| dc.identifier.uri | https://dx.doi.org/10.1016/j.chemphys.2009.10.025 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12513/2396 | |
| dc.description | WOS: 000274180500003 | en_US |
| dc.description.abstract | We present an ab initio molecular dynamics study of pressure-induced structural phase transition in BaS. We successfully observe the NaCl-to-CsCl phase transformation through the simulations. We also determine the transformation mechanism of this simple phase transformation and compare it with the previously proposed mechanisms. (C) 2009 Elsevier B.V. All rights reserved. | en_US |
| dc.description.sponsorship | Technical Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [BIDEB-2221] | en_US |
| dc.description.sponsorship | The visit of the author to Ahi Evran Universitesi was facilitated by the Scientific and Technical Research Council of Turkey (TUBITAK) BIDEB-2221. The calculations were run on Sacagawea, a 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.2009.10.025 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Phase transformation | en_US |
| dc.subject | Ab initio | en_US |
| dc.subject | Semiconductor | en_US |
| dc.title | Pressure-induced phase transformation of BaS: 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 | 367 | en_US |
| dc.identifier.issue | 2.Mar | en_US |
| dc.identifier.startpage | 80 | en_US |
| dc.identifier.endpage | 82 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
