The paper presents the results of computer modeling of the band structure of KF and LiF in various spatial groups at a temperature of 0 K. Тo reduce the computational time, pseudopotentials were used, which took into account only the electrons involved in the binding. All computationin this paper were performed using spin polarization on magnetic ions with high spin ferromagnetic initialization. Modeling of the characteristics is implemented in the Burai 1.3 program, as well as a site that allows you to generate CIF files materialsproject.org. It was found that the use of pseudopotentials reduced the number of electrons, as well as reduced the required cutoff energy, which had a rescheduling value in the calculations based on plane waves. The results obtained are fundamental and can be useful in the study of nanocrystals.

A. LUSHCHIK

Doctor of Physical and Mathematical Sciences, Professor University of Tartu of Estonia (Tartu, Estonia)

https://orcid.org/0000-0003-2035-3420

K.SH. SHUNKEYEV

Doctor of Physical and Mathematical Sciences, Professor K. Zhubanov Aktobe Regional University

https://orcid.org/0000-0002-3860-397X

 

M.K. OSPANOV

Aktobe Regional University named K. Zhubanov, Аktobe

A.S. ISTLYAUP

Aktobe Regional University named K. Zhubanov, Аktobe

L.N. MYASNIKOVА

Candidate of Physical and Mathematical Sciences, Associate Professor Aktobe Regional University named after K. Zhubanov

https://orcid.org/0000-0003-3326-7206

 

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KF and LiF nanocrystals, band structure, density of states, total energy, computer simulation.