التفاصيل البيبلوغرافية
| العنوان: |
Energy structure of mixed halide CeF2Cl and CeFCl2 crystals. |
| Alternate Title: |
Енергетична структура змішаних галогенідних кристалів CeF2Cl та CeFCl2. (Ukrainian) |
| المؤلفون: |
Chornodolskyy, Ya. M., Karnaushenko, V. O., Ihnatsevych, S. O., Voloshinovskii, A. S., Syrotyuk, S. V., Vankevych, P. I., Bolkot, P. A., Derevjanchuk, A. Y. |
| المصدر: |
Physics & Chemistry of Solid State; 2024, Vol. 25 Issue 2, p250-254, 5p |
| مستخلص: |
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. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |