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- Title
Theoretical Study of the Epitaxial Strain Effect on the Structural and Magnetic Properties of a YFeO<sub>3</sub> Thin Film on a SrTiO<sub>3</sub> Substrate.
- Authors
Dedov, G. S.; Shorikov, A. O.
- Abstract
The electronic structure and magnetic properties of a YFeO3 thin film deposited on a SrTiO3 substrate are studied using the GGA+U method. It is shown that the epitaxial strain in the YFeO3/SrTiO3 thin film significantly changes the crystal structure and displaces iron atoms located at the film surface from the plane formed by the nearest oxygen atoms. These distortions lead to a change in the type of long-range magnetic ordering from the G-type antiferromagnetic ordering observed in stoichiometric YFeO3 to ferrimagnetic ordering close to the A-type antiferromagnetism and to the transition from the insulating state to metallic one. The complete relaxation of atomic positions gives rise to a "breathing mode" distortion in the film bulk, which is accompanied by the electric polarization of 15.1 μC/cm2. The latter is in agreement with the experiment. The distortion of oxygen octahedra surrounding iron atoms leads to the transition from the high-spin state to the intermediate-spin state and to a stepwise decrease in local magnetic moments.
- Subjects
SUBSTRATES (Materials science); THIN films; MAGNETIC properties; MAGNETIC structure; POLARIZATION (Electricity); IRON; SPIN crossover; OXYGEN
- Publication
JETP Letters, 2024, Vol 119, Issue 9, p696
- ISSN
0021-3640
- Publication type
Article
- DOI
10.1134/S0021364024601027