Dielectrics

Calculation from first principles of structure and properties of cubic phase $\alpha$-KY$_3$F$_{10}$

R. A. Evarestov, N. A. Bogachev, K. S. Prichislyi

Saint Petersburg State University

Abstract: Calculations based on the first principles of the structure and electronic properties of the KY$_3$F$_{10}$ crystal are performed using the density functional method in the LCAO basis with geometry optimization. It has been found that the use of the HSE06 hybrid functionality provides the best agreement with experimental data compared to other approaches. The analysis of the phonon dispersion curves confirmed the stability of the KY$_3$F$_{10}$ crystal structure in the cubic phase.

Keywords: KY$_3$F$_{10}$, rare earth elements, double fluorides, DFT, HSE06 LCAO, GGA PBESOL, POB-TZVP-REV2.

Received: 01.06.2025
Revised: 10.06.2025
Accepted: 10.06.2025

DOI: 10.61011/FTT.2025.06.60942.152-25

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