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

Ab initio calculations of the crystal structure and magnetic properties of intercalated Fe 0.33 TiS 2 compound are made using evolutionary machine learning algorithms. Spin‒orbit interaction is considered, and the band structure and density of states are calculated.

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Veröffentlicht in:Bulletin of the Russian Academy of Sciences. Physics Jg. 88; H. 9; S. 1415 - 1422
Hauptverfasser: Chubarova, A. A., Mamonova, M. V.
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Moscow Pleiades Publishing 01.09.2024
Springer Nature B.V
Schlagworte:
Crystal structure
Energy
Evolutionary algorithms
Genetic algorithms
Hadrons
Heavy Ions
Machine learning
Magnetic properties
Nuclear Physics
Optimization
Physics
Physics and Astronomy
Software packages
crystal structure
ab initio calculations
intercalate
magnetic moment
evolutionary algorithm
density of states
ISSN:1062-8738, 1934-9432
Online-Zugang:Volltext
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Zusammenfassung:Ab initio calculations of the crystal structure and magnetic properties of intercalated Fe 0.33 TiS 2 compound are made using evolutionary machine learning algorithms. Spin‒orbit interaction is considered, and the band structure and density of states are calculated.
Bibliographie:ObjectType-Article-1
SourceType-Scholarly Journals-1
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content type line 14
ISSN:1062-8738
1934-9432
DOI:10.1134/S1062873824707633