Using Evolutionary Algorithms and Ab Initio Calculations to Study the Crystal Structure of Intercalated Fe_1/3TiS₂ Compound

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发表日期：

2024年9月1日

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A. A. Chubarova,
M. V. Mamonova

摘要

Abstract

Ab initio calculations of the crystal structure and magnetic properties of intercalated Fe_0.33TiS₂ compound are made using evolutionary machine learning algorithms. Spin‒orbit interaction is considered, and the band structure and density of states are calculated.

Using Evolutionary Algorithms and Ab Initio Calculations to Study the Crystal Structure of Intercalated Fe1/3TiS2 Compound

摘要

Using Evolutionary Algorithms and Ab Initio Calculations to Study the Crystal Structure of Intercalated Fe_1/3TiS₂ Compound