dc.contributor.author | Gürel, Tanju | |
dc.contributor.author | Eryigit, Resul | |
dc.date.accessioned | 2022-05-11T14:29:28Z | |
dc.date.available | 2022-05-11T14:29:28Z | |
dc.date.issued | 2010 | |
dc.identifier.issn | 2469-9950 | |
dc.identifier.issn | 2469-9969 | |
dc.identifier.uri | https://doi.org/10.1103/PhysRevB.82.104302 | |
dc.identifier.uri | https://hdl.handle.net/20.500.11776/6992 | |
dc.description.abstract | We have performed an ab initio study of structural, elastic, lattice-dynamical, and thermodynamical properties of rare-earth hexaborides LaB6 and CeB6. The calculations have been carried out within the density-functional theory and linear-response formalism using pseudopotentials and a plane-wave basis. Thermodynamical properties of LaB6 and CeB6 obtained from quasiharmonic approximation are in a good agreement with the available experimental data. We also present the complete phonon-dispersion curves, phonon density of states, and mode-Gruneisen parameters and compared with the experimental measurements. A sizable difference between the vibrational contribution to entropy of LaB6 and CeB6 is found. The thermal electronic contribution to entropy and specific heat is found to be important for CeB6. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Amer Physical Soc | en_US |
dc.identifier.doi | 10.1103/PhysRevB.82.104302 | |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | High-Pressure | en_US |
dc.subject | Thermal-Properties | en_US |
dc.subject | Raman-Scattering | en_US |
dc.subject | Heat-Capacity | en_US |
dc.subject | Thermophysical Properties | en_US |
dc.subject | Electronic-Structure | en_US |
dc.subject | Neutron-Scattering | en_US |
dc.subject | Strain Interaction | en_US |
dc.subject | Phonon Structure | en_US |
dc.subject | 1st-Principles | en_US |
dc.title | Ab initio lattice dynamics and thermodynamics of rare-earth hexaborides LaB6 and CeB6 | en_US |
dc.type | article | en_US |
dc.relation.ispartof | Physical Review B | en_US |
dc.department | Fakülteler, Fen Edebiyat Fakültesi, Fizik Bölümü | en_US |
dc.authorid | 0000-0002-2623-5081 | |
dc.identifier.volume | 82 | en_US |
dc.identifier.issue | 10 | en_US |
dc.institutionauthor | Gürel, Tanju | |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.authorscopusid | 11738777600 | |
dc.authorscopusid | 6602419329 | |
dc.authorwosid | Gürel, Tanju/ABA-4590-2020 | |
dc.identifier.wos | WOS:000281845200003 | en_US |
dc.identifier.scopus | 2-s2.0-77957582740 | en_US |