| dc.contributor.author | Ünal, Hatice | |
| dc.contributor.author | Mete, Ersen | |
| dc.contributor.author | Ellialtıoğlu,Şinasi | |
| dc.date.accessioned | 2019-10-16T11:32:48Z | |
| dc.date.available | 2019-10-16T11:32:48Z | |
| dc.date.issued | 2011 | en_US |
| dc.identifier.issn | 1098-0121 | |
| dc.identifier.uri | https://doi.org/10.1103/PhysRevB.84.115407 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12462/7121 | |
| dc.description | Ünal, Hatice (Balikesir Author) | en_US |
| dc.description.abstract | Physically reasonable electronic structures of reconstructed rutile TiO2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, the so called DFT + U approach. Two leading reconstruction models proposed by Onishi and Iwasawa [Surf. Sci. Lett. 313, 783 (1994)] and Park and coworkers [Phys. Rev. B 75, 245415 (2007)] were compared in terms of their thermodynamic stabilities. | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | Amer Physical Soc | en_US |
| dc.relation.isversionof | 10.1103/PhysRevB.84.115407 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Augmented-Wave Method | en_US |
| dc.subject | TIO2 | en_US |
| dc.title | Surface energy and excess charge in (1x2)-reconstructed rutile TiO2(110) from DFT plus U calculations | en_US |
| dc.type | article | en_US |
| dc.relation.journal | Physical Review B | en_US |
| dc.contributor.department | Fen Edebiyat Fakültesi | en_US |
| dc.contributor.authorID | 0000-0002-9529-8801 | en_US |
| dc.identifier.volume | 84 | en_US |
| dc.identifier.issue | 11 | en_US |
| dc.relation.tubitak | info:eu-repo/grantAgreement/TUBITAK/110T394 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
