Regensburg 2025 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 52: Oxide Semiconductors II

HL 52.3: Talk

Thursday, March 20, 2025, 15:30–15:45, H14

NaNbO₃, KNbO₃, and their solid solutions: A first-principles and special quasirandom structures investigation — •Daniel Fritsch — Zuse Institute Berlin, Takustr. 7, 14195 Berlin, Germany — University of Potsdam, Karl-Liebknecht-Str. 24/25, 14476 Potsdam, Germany

Ferroelectric materials crystallising in the perovskite structure, like NaNbO₃ and KNbO₃, have come into focus as lead-free and environmentally friendly alternatives to the widely used piezoelectric ceramic Pb[Zr_xTi_1−x]O₃ (PZT) [1].

They both exhibit a large range of structural phase transitions and accompanying changes in their ferroelectric behaviour. While the material properties of both end members are relatively well known, this is much less the case for their solid solutions.

Here, we present results for Na_1−xK_xNbO₃ solid solutions based on first-principles calculations for the structural and electronic properties, and so-called special quasirandom structures to investigate the solid solutions [2]. The obtained results will be compared to available experimental findings and other theoretical investigations.

[1] D. Fritsch, Adv. Mater. Sci. Eng. 2018, 6416057 (2018).

[2] D. Fritsch, Appl. Sci. 12, 2576 (2022), J. Phys. Condens. Matter 36, 375702 (2024).

Keywords: Oxides; Solid solution; First-principles calculation; Special quasirandom structures