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RAS PhysicsЖурнал экспериментальной и теоретической физики Journal of Experimental and Theoretical Physics

  • ISSN (Print) 0044-4510
  • ISSN (Online) 3034-641X

POINT DEFECTS IN FeMe2O4 (Me = Fe, Cr) SPINELS: A DFT+U INVESTIGATION

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PII
10.31857/S0044451024090062-1
DOI
10.31857/S0044451024090062
Publication type
Article
Status
Published
Authors
G. D. Chichevatov
  • Affiliation:
    Joint Institute for High Temperatures, Russian Academy of Sciences
    Moscow Institute of Physics and Technology (National Research University)
    National Research University “Higher School of Economics”
Volume/ Edition
Volume 166 / Issue number 3
Pages
347-373
Abstract
Spinel-type crystals AMe2O4 encompass a wide range of practical applications like photocatalysis or spintronics, but often demonstrate non-trivial electronic and magnetic properties which theoretical description is mitigated. In this work, we performed DFT+U calculations for the most extensive set of neutral point defects in Fe3O4 (magnetite) and FeCr2O4 (chromite) and investigated all the possible types of cationic and oxygen defects in both spinels. Our results unveil both similarities and principal differences between the defective Fe3O4 and FeCr2O4, posing chromite as a material less prone to defect formation, and could be a valuable asset to the development of new multiscale models of steel corrosion.
Keywords
Date of publication
16.09.2025
Year of publication
2025
Number of purchasers
0
Views
65

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