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FM: Fachverband Funktionsmaterialien

FM 11: Poster Session Functional Materials

FM 11.21: Poster

Dienstag, 10. März 2026, 18:00–20:30, P4

Isovalent exchange of Al, Mg and Zr in strontium hexagallate (SrGa₁₂O₁₉) — •Finn Bietz¹, Christian Rhode², and Simone Sanna^{1, 3} — ¹Institut für Theoretische Physik, Justus-Liebig-Universität Gießen, Gießen 35392, Germany — ²Leibniz Institut für Kristallzüchtung, Max Born Straße 2, 12489 Berlin — ³Center for Materials Research (ZfM), Justus Liebig University Gießen, Gießen 35392, Germany

Strontium hexagallate (SrGa₁₂O₁₉) can be used as a substrate for the growth of barium hexaferrite (BaFe₁₂O₁₉), a ferrimagnetic and a quantum paraelectric material. The lattice parameters of SrGa₁₂O₁₉ can be adjusted by substitution of Ga by Al or Mg and Zr, respectively, for the lattice-matched growth and strain engineering of (BaFe₁₂O₁₉) thin films. Unfortunately, a microscopic picture of the doping mechanisms, as well as of their effect on the lattice parameters, is still missing. In this contribution, we report on first-principles calculations performed to determine the lattice site of Al, Mg and Zr atoms in the SrGa₁₂O₁₉ structure, and support corresponding experiments performed at the IKZ in Berlin. Thereby the defect formation energies of Al, Mg and Zr atoms incorporated in the dilute limit at different lattice sites were calculated within density functional theory (DFT). The atomistic models reveal that Mg populates the so called Ga⁽³⁾ position, Al prefers the Ga⁽¹⁾ site, but also populates the Ga⁽⁴⁾ and Ga⁽⁵⁾ sites, and that the Zr is incorporated at the Ga⁽⁴⁾ site. A substitution at the Sr site is energetically unfavorable for all dopants, instead. The calculated formation energies are in good agreement with the experimental results.

Keywords: strontium hexagallate; DFT