Regular Article - Solid State and Materials
Lattice parameters and electronic bandgap of orthorhombic potassium sodium niobate KNaNbO from density-functional theory
Universität Paderborn, Department Physik, 33095, Paderborn, Germany
Accepted: 4 August 2021
Published online: 20 August 2021
We perform a theoretical analysis of the structural and electronic properties of sodium potassium niobate KNaNbO in the orthorhombic room-temperature phase, based on density-functional theory in combination with the supercell approach. Our results for and are in very good agreement with experimental measurements and establish that the lattice parameters decrease linearly with increasing Na contents, disproving earlier theoretical studies based on the virtual-crystal approximation that claimed a highly nonlinear behavior with a significant structural distortion and volume reduction in KNaNbO compared to both end members of the solid solution. Furthermore, we find that the electronic bandgap varies very little between and , reflecting the small changes in the lattice parameters.
© The Author(s) 2021. corrected publication 2021
Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.