Effect of Substitution on Magnetic Moments of Iron and Chromium Atoms in MAX Phases of Type (Cr4– xFe x)0.5SiC: Theoretical Calculation

F. N. Tomilin, A. A. Shubin, V. V. Kozak, D. A. Ivanova, N. A. Fedorova, Yu  S Ol’shevskaya, A. V. Kovaleva, P. V. Avramov, S. G. Ovchinnikov

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Abstract: MAX phases are a family of ternary layered compounds with formal stoichiometry M2AX and have a layered hexagonal structure. Calculations with the B3LYP density functional show that, by varying the ratio between the chromium and iron in the MAX phase (Cr4 – xFex)0.5SiC, it is possible to change the lattice parameters and the magnetic moment on metal atoms. In this phase, a partial substitution of one metal for the other can be considered a technique of intended variation of their magnetic properties.

Original languageEnglish
Pages (from-to)640-644
Number of pages5
JournalPhysics of Metals and Metallography
Volume123
Issue number7
DOIs
StatePublished - Jul 2022

Keywords

  • MAX phases
  • substitution effect
  • theory of density functional

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