Energy structure of mixed halide CeF2Cl and CeFCl2 crystals

Ya.M. Chornodolskyy; V.O. Karnaushenko; S.O. Ihnatsevych; A.S. Voloshinovskii; S.V. Syrotyuk; P.I. Vankevych; P.A. Bolkot; A.Y. Derevjanchuk

doi:10.15330/pcss.25.2.250-254

Authors

Ya.M. Chornodolskyy Ivan Franko National University of Lviv, Lviv, Ukraine
V.O. Karnaushenko Ivan Franko National University of Lviv, Lviv, Ukraine
S.O. Ihnatsevych Ivan Franko National University of Lviv, Lviv, Ukraine
A.S. Voloshinovskii Ivan Franko National University of Lviv, Lviv, Ukraine
S.V. Syrotyuk Lviv Polytechnic National University, Lviv, Ukraine
P.I. Vankevych Hetman Petro Sahaidachnyi National Army Academy, Lviv, Ukraine
P.A. Bolkot Hetman Petro Sahaidachnyi National Army Academy Lviv, Ukraine
A.Y. Derevjanchuk Sumy State University Sumy, Ukraine

DOI:

https://doi.org/10.15330/pcss.25.2.250-254

Keywords:

scintillator, band structure, density of states, exciton, projector augmented-wave method.

Abstract

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.

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