Ab initio lattice dynamics and thermodynamics of rare-earth hexaborides LaB6 and CeB6
| dc.authorid | 0000-0002-2623-5081 | en_US |
| dc.authorid | 0000-0001-8212-897X | |
| dc.contributor.author | Gürel, Tanju | |
| dc.contributor.author | Eryiğit, Resul | |
| dc.date.accessioned | 2021-06-23T19:26:49Z | |
| dc.date.available | 2021-06-23T19:26:49Z | |
| dc.date.issued | 2010 | |
| dc.department | BAİBÜ, Fen Edebiyat Fakültesi, Fizik Bölümü | en_US |
| 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.identifier.doi | 10.1103/PhysRevB.82.104302 | |
| dc.identifier.issn | 2469-9950 | |
| dc.identifier.issn | 2469-9969 | |
| dc.identifier.issue | 10 | en_US |
| dc.identifier.scopus | 2-s2.0-77957582740 | en_US |
| dc.identifier.scopusquality | Q1 | en_US |
| dc.identifier.uri | https://doi.org/10.1103/PhysRevB.82.104302 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12491/6663 | |
| dc.identifier.volume | 82 | en_US |
| dc.identifier.wos | WOS:000281845200003 | en_US |
| dc.identifier.wosquality | Q1 | en_US |
| dc.indekslendigikaynak | Web of Science | en_US |
| dc.indekslendigikaynak | Scopus | en_US |
| dc.institutionauthor | Eryiğit, Resul | |
| dc.language.iso | en | en_US |
| dc.publisher | Amer Physical Society | en_US |
| dc.relation.ispartof | Physical Review B | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Thermodynamics | en_US |
| dc.title | Ab initio lattice dynamics and thermodynamics of rare-earth hexaborides LaB6 and CeB6 | en_US |
| dc.type | Article | en_US |
