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

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Дәйексөз келтіру

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Аннотация

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.

Толық мәтін

Рұқсат жабық

Авторлар туралы

A. Chubarova

Dostoevsky Omsk State University

Хат алмасуға жауапты Автор.
Email: chubarovaaa@omsu.ru
Ресей, Omsk

M. Mamonova

Dostoevsky Omsk State University

Email: chubarovaaa@omsu.ru
Ресей, Omsk

Әдебиет тізімі

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Әрекет
1. JATS XML
Жүктеу
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.

Жүктеу (31KB)
Метадеректер
3. Fig. 2. Band structure of paramagnetic TiS2 (a); paramagnetic Fe0.33TiS2 (b) and ferromagnetic Fe0.33TiS2 (c).

Жүктеу (76KB)
Метадеректер
4. Fig. 3. Density of states (DOS) of paramagnetic Fe0.33TiS2 for structures 1 – SDFT; 2 – SDFTML.

Жүктеу (36KB)
Метадеректер
5. Fig. 4. Density of states (DOS) of ferromagnetic Fe0.33TiS2 (ignoring the spin-orbit interaction) for each spin component 1 – SDFT; 2 – SDFTML.

Жүктеу (42KB)
Метадеректер

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