Structural Properties and Magnetic Ground States of 100 Binary d-Metal Oxides Studied by Hybrid Density Functional Methods
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2022-02-01
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Language
en
Pages
26
Series
Molecules, Volume 27, issue 3
Abstract
d-metal oxides play a crucial role in numerous technological applications and show a great variety of magnetic properties. We have systematically investigated the structural properties, magnetic ground states, and fundamental electronic properties of 100 binary d-metal oxides using hybrid density functional methods and localized basis sets composed of Gaussian-type functions. The calculated properties are compared with experimental information in all cases where experimental data are available. The used PBE0 hybrid density functional method describes the structural properties of the studied d-metal oxides well, except in the case of molecular oxides with weak intermolecular forces between the molecular units. Empirical D3 dispersion correction does not improve the structural description of the molecular oxides. We provide a database of optimized geometries and magnetic ground states to facilitate future studies on the more complex properties of the binary d-metal oxides.Description
Funding Information: Funding: This research was funded by the Academy of Finland, grant number 317273. Publisher Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland.
Keywords
Computational chemistry, Density functional theory, Magnetism, Oxides, Transition metals
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Citation
Kuklin, M S, Eklund, K, Linnera, J, Ropponen, A, Tolvanen, N & Karttunen, A J 2022, ' Structural Properties and Magnetic Ground States of 100 Binary d -Metal Oxides Studied by Hybrid Density Functional Methods ', Molecules, vol. 27, no. 3, 874 . https://doi.org/10.3390/molecules27030874