Journal of Physical Studies 27(3), Article 3702 [4 pages] (2023)
DOI: https://doi.org/10.30970/jps.27.3702

ENERGY STRUCTURE OF CeCl2Br AND CeClBr2 CRYSTALS

Ya. M. Chornodolskyy{1} , V. O. Karnaushenko{1} , S. V. Syrotyuk{2} , L. D. Bolibrukh{2} , S. O. Ihnatsevych{1}, O. T. Antonyak{1} , A. S. Voloshinovskii{1} 

{1}Ivan Franko National University of Lviv,
8, Kyryla & Mefodiya St., Lviv, UA–79005, Ukraine
{2}Lviv Polytechnic National University,
12, S. Bandera St., Lviv, UA–79013, Ukraine

Received 01 August 2023; in final form 25 August 2023; accepted 28 August 2023; published online 19 September 2023

Band-energy structures of CeCl$_2$Br and CeClBr$_2$ crystals have been calculated using the projected augmented wave method (PAW) and the hybrid exchange-correlation functional PBE0. A valence band is formed by mixed 3$p$ Cl and 4$p$ Br states. There is an energy gap between the 5$d$ states of Ce at the bottom of the conduction band, where subbands 5$d1$ and 5$d2$ have different effective electron masses of $2.3m_0$ and $0.06m_0$. 4$f$ Ce states are located in the middle of the band gap. The calculated band gap values for CeCl$_2$Br and CeClBr$_2$ crystals are 4.5 eV and 4.0 eV, respectively.

Key words: scintillator, band structure, projected augmented wave method, band gap.

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