Investigation of the crystal structure of the intercalated compound Fe1/3TiS2 by evolutionary searching and ab initio calculations

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Abstract

We presented ab initio calculations of the crystal structure and magnetic properties of the intercalation compound Fe0.33TiS2 using evolutionary machine learning algorithm. The spin-orbit interaction has been taken into consideration and the band structure and density of states have been calculated.

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About the authors

A. A. Chubarova

Dostoevsky Omsk State University

Author for correspondence.
Email: chubarovaaa@omsu.ru
Russian Federation, Omsk

M. V. Mamonova

Dostoevsky Omsk State University

Email: chubarovaaa@omsu.ru
Russian Federation, Omsk

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Supplementary files

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2. Fig. 1. Crystal structure of Fe0.33TiS2 in isometric projection a) – after classical calculations; b) – obtained using machine learning; c) – obtained using machine learning taking into account the spin-orbit interaction.

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3. Fig. 2. Band structure of paramagnetic TiS2 (a); paramagnetic Fe0.33TiS2 (b) and ferromagnetic Fe0.33TiS2 (c).

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4. Fig. 3. Density of states (DOS) of paramagnetic Fe0.33TiS2 for structures 1 – SDFT; 2 – SDFTML.

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5. Fig. 4. Density of states (DOS) of ferromagnetic Fe0.33TiS2 (ignoring the spin-orbit interaction) for each spin component 1 – SDFT; 2 – SDFTML.

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