Energy structure of mixed halide CeF2Cl and CeFCl2 crystals
| Autor: | Ya.M. Chornodolskyy, V.O. Karnaushenko, S.O. Ihnatsevych, A.S. Voloshinovskii, S.V. Syrotyuk, P.I. Vankevych, P.A. Bolkot, A.Y. Derevjanchuk |
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| Jazyk: | English<br />Ukrainian |
| Rok vydání: | 2024 |
| Předmět: | |
| Zdroj: | Фізика і хімія твердого тіла, Vol 25, Iss 2, Pp 250-254 (2024) |
| Druh dokumentu: | article |
| ISSN: | 1729-4428 2309-8589 |
| DOI: | 10.15330/pcss.25.2.250-254 |
| Popis: | The band energy structures of CeF2Cl and CeFCl2 crystals have been calculated using the projector augmented-wave (PAW) method and the hybrid exchange-correlation functional PBE0. The valence band top consists of 2p states of F and 3p states of Cl. An energy gap is observed between the 5d states of Ce in the bottom part of the conduction band of both crystals, forming two subbands, 5d1 and 5d2, with very different effective electron masses (2.49 m0 and 0.19 m0 for CeF2Cl and 5.95 m0 and 0.84 m0 for CeFCl2, respectively). The 4f states of Ce are placed within the forbidden band. The obtained values for the band gap of CeF2Cl and CeFCl2 crystals are 6 eV and 4.6 eV, respectively. |
| Databáze: | Directory of Open Access Journals |
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