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.
Highlights
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It is well known that density functional theory (DFT) methods such as DFT-PBE, where the exchange-correlation functional is based on the generalized gradient approximation (GGA), fail in describing magnetic and electronic structures of strongly correlated d-metal oxides, sometimes even leading to a wrong magnetic ground state [9,10,11,12,13,14,15,16]
We report the performance of the DFT-PBE0 method for binary d-metal oxides and provide a freely available dataset that enables further studies on their spectroscopic, mechanical, dielectric, and transport properties
Summary
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations. It is well known that DFT methods such as DFT-PBE, where the exchange-correlation functional is based on the generalized gradient approximation (GGA), fail in describing magnetic and electronic structures of strongly correlated d-metal oxides, sometimes even leading to a wrong magnetic ground state [9,10,11,12,13,14,15,16]. A comprehensive dataset of the structural properties and magnetic ground states of binary d-metal oxides, obtained with a DFT method that can properly describe the electronic structures of strongly correlated oxides, would facilitate future studies on more complex properties and eventual material applications. Examples of physical and transport properties that can be nowadays accessed routinely with hybrid DFT methods are elastic, dielectric, piezoelectric, and thermoelectric properties [40]
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