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.

Saved in:
Bibliographic Details
Published in:Bulletin of the Russian Academy of Sciences. Physics Vol. 88; no. 9; pp. 1415 - 1422
Main Authors: Chubarova, A. A., Mamonova, M. V.
Format: Journal Article
Language:English
Published: Moscow Pleiades Publishing 01.09.2024
Springer Nature B.V
Subjects:
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 Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:1062-8738
1934-9432
DOI:10.1134/S1062873824707633