A first–principles studies on TlX (X=P, As)
| dc.contributor.author | Çiftçi, Yasemin | |
| dc.contributor.author | Çolakoğlu, Kemal | |
| dc.contributor.author | Deligöz, Engin | |
| dc.date.accessioned | 2023-12-19T12:01:08Z | |
| dc.date.available | 2023-12-19T12:01:08Z | |
| dc.date.issued | 2008 | |
| dc.department | Sabire Yazıcı Fen Edebiyat Fakültesi | |
| dc.description.abstract | We present an ab initio study of the structural, electronic and thermodynamic properties of TlX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations implemented in VASP (Viena Ab-initio Simulation Package) is used. The calculated lattice parameter, elastic constants, and band structures are compared with other available theoretical results, and good agreement is obtained. In addition, we have calculated the transition pressure (Pt) from zinc-blende (ZB) to (rock-salt) NaCl structures, and have examined some thermodynamic properties. | |
| dc.identifier.doi | 10.2478/s11534-008-0109-y | |
| dc.identifier.endpage | 807 | en_US |
| dc.identifier.issue | 4 | en_US |
| dc.identifier.startpage | 802 | en_US |
| dc.identifier.uri | https:/dx.doi.org10.2478/s11534-008-0109-y | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12451/11358 | |
| dc.identifier.volume | 6 | en_US |
| dc.language.iso | en | |
| dc.publisher | Versita | |
| dc.relation.ispartof | Central European Journal of Physics | |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | |
| dc.rights | Attribution-NonCommercial-NoDerivs 3.0 United States | * |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/us/ | * |
| dc.subject | Ab Initio Calculations | |
| dc.subject | Elastic Properties | |
| dc.subject | Tthermodynamic Properties | |
| dc.subject | Mechanical Properties | |
| dc.title | A first–principles studies on TlX (X=P, As) | |
| dc.type | Article |
