Structural Properties and Magnetic Ground States of 100 Binary d-Metal Oxides Studied by Hybrid Density Functional Methods

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.

Structural principles of cation ordering and octahedral tilting in A-site ordered double perovskites: ferroelectric CaMnTi2O6 as a model system

“…The hybrid PBE0 density functional method, (DFT-PBE0), 26,27 was used in combination with all-electron, Gaussian-type basis sets based on Karlsruhe def2 sets. 28 Triple-ζ-valence + polarization level basis sets were used for Mn, Ti, La, and O, 29,30 while split-valence + polarization level basis sets were used for Ca and Ba (the Ca basis is included in the ESI†). 31 The Monkhorst–Pack type k -meshes for sampling the reciprocal space are listed in the ESI † 32 .…”

“…28 . Triple-ζvalence + polarization level basis sets were used for Mn, Ti, La, and O, 29,30 while split-valence + polarization level basis sets were used for Ca and Ba (the Ca basis is included as Supporting information). 31 The Monkhorst-Pack type k-meshes for sampling the reciprocal space are listed in Supporting information.…”

High-Pressure Stabilisation of R = Y Member of R2cutio6 Double Perovskite Series

“…The Monkhorst-Pack type K-mesh for sampling the reciprocal space [63] was set to 6 Â 6 Â 6 for the RS-AFM structure with spins alternating along the c-axis, and 4 Â 6 Â 6 (longest axis first) for the four other structures. The tightened tolerance factors (TOLINTEG) for evaluating the coulomb and exchange integrals were 8, 8, 8, 16, and the basis sets used were taken from literature [64,65].…”

Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials

“…39 In 2022, Kuklin et al compared the structural and magnetic ground-state properties to experimental data for a collection of 100 binary 3d, 4d, and 5d TMOs. 40 Their DFT calculations employed hybrid DF PBE0, 41,42 and Gaussian-type localized basis sets, highlighting the need to shift towards hybrid DFT for periodic systems. However, comparison with different DFs is critical to understand their effects on the properties of TMOs and to motivate their optimization to periodic systems.…”

“…39 In 2022, Kuklin et al compared the structural and magnetic ground-state properties to experimental data for a collection of 100 binary 3d, 4d, and 5d TMOs. 40 Their DFT calculations employed hybrid DF PBE0, 41,42 and Gaussian-type Judy N. Hart Dr Judy N. Hart is a Senior Lecturer in the School of Materials Science and Engineering at UNSW Sydney. After completing her PhD in Materials Engineering at Monash University, she was a post-doctoral researcher at the University of Bath and then held a Ramsay Memorial Fellowship in the Centre for Computational Chemistry, University of Bristol.…”