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Calculation from first principles of structure and properties of cubic phase α-KY3F10
Russian version
Evarestov R. A.1, Bogachev N. A.1, Prichisly K. S.1
1St. Petersburg State University, St. Petersburg, Russia
Email: r.evarestov@spbu.ru
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Calculations were made from first principles for the structure and electronic properties of crystal KY3F10 by the density functional method in the LCAO basis with geometry optimization. It was found that the use of the hybrid HSE06 functionality provides the best agreement with experimental data compared to other approaches. Analysis of dispersion curves of phonons confirmed the stability of crystal KY3F10 structure in the cubic phase. Keywords: KY3F10, rare earth elements, double fluorides, DFT, HSE06 LCAO, GGA PBESOL, POB-TZVP-REV2
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