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Exchange interactions in ε-Fe2O3: GGA+U calculations.

Karel Knizek1, Pavel Novak2, Z Jirak3

  • 1Institute of Physics, Cukrovarnicka 10, Prague, 16200, CZECH REPUBLIC.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|January 12, 2021
PubMed
Summary

We studied magnetic interactions in epsilon-iron(III) oxide (ε-Fe2O3) using electronic structure calculations. Our findings reveal an antiferromagnetic ground state prone to intrinsic magnetic canting, influencing its magnetic properties.

Keywords:
GGA+U calculationexchange integralsε-Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Materials Science

Background:

  • Understanding the origin of magnetic interactions in materials like epsilon-iron(III) oxide (ε-Fe2O3) is crucial for predicting and controlling their magnetic behavior.
  • ε-Fe2O3 exhibits complex magnetic properties that require detailed theoretical investigation.

Purpose of the Study:

  • To investigate the origin of magnetic interactions in ε-Fe2O3.
  • To determine the ground magnetic state and understand the factors contributing to its magnetic ordering.
  • To explore the potential for intrinsic magnetic canting within the material's sublattices.

Main Methods:

  • Employed ab-initio electronic structure calculations.
  • Utilized density functional theory (DFT) with the generalized gradient approximation plus a Hubbard U correction (GGA+U) method.
  • Calculated exchange integrals for the Heisenberg Hamiltonian to model magnetic interactions.

Main Results:

  • Confirmed the ground state of ε-Fe2O3 as antiferromagnetic (AFM), with specific sublattice orientations.
  • Calculated all exchange integrals to be of AFM type, with stronger interactions between antiparallelly aligned sublattices.
  • Identified a strong intra-sublattice exchange interaction within the Fe4 sublattice, leading to a faster decrease in its magnetic moment with increasing temperature and an uncompensated AFM arrangement.

Conclusions:

  • The interplay between inter- and intra-sublattice exchange integrals, along with symmetry considerations, suggests that the collinear AFM state of ε-Fe2O3 is susceptible to intrinsic canting.
  • This intrinsic canting within sublattices retains the magnetic group symmetry Pna'2₁'.
  • The study provides fundamental insights into the magnetic interactions governing ε-Fe2O3, essential for its potential applications.