Structural Properties and Magnetic Ground States of 100 Binary <em>d</em>-Metal Oxides Studied by Hybrid Density Functional Methods
<i>d</i>-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 <i>d</i>...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-01-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/3/874 |
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| author | Mikhail S. Kuklin Kim Eklund Jarno Linnera Artturi Ropponen Nikolas Tolvanen Antti J. Karttunen |
| author_facet | Mikhail S. Kuklin Kim Eklund Jarno Linnera Artturi Ropponen Nikolas Tolvanen Antti J. Karttunen |
| author_sort | Mikhail S. Kuklin |
| collection | DOAJ |
| description | <i>d</i>-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 <i>d</i>-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 <i>d</i>-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 <i>d</i>-metal oxides. |
| first_indexed | 2024-03-09T23:28:06Z |
| format | Article |
| id | doaj.art-3a8dc59d4e874a259c4d9f110b580539 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T23:28:06Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-3a8dc59d4e874a259c4d9f110b5805392023-11-23T17:13:50ZengMDPI AGMolecules1420-30492022-01-0127387410.3390/molecules27030874Structural Properties and Magnetic Ground States of 100 Binary <em>d</em>-Metal Oxides Studied by Hybrid Density Functional MethodsMikhail S. Kuklin0Kim Eklund1Jarno Linnera2Artturi Ropponen3Nikolas Tolvanen4Antti J. Karttunen5Department of Chemistry and Materials Science, Aalto University, FI-00076 Aalto, FinlandDepartment of Chemistry and Materials Science, Aalto University, FI-00076 Aalto, FinlandDepartment of Chemistry and Materials Science, Aalto University, FI-00076 Aalto, FinlandDepartment of Chemistry and Materials Science, Aalto University, FI-00076 Aalto, FinlandDepartment of Chemistry and Materials Science, Aalto University, FI-00076 Aalto, FinlandDepartment of Chemistry and Materials Science, Aalto University, FI-00076 Aalto, Finland<i>d</i>-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 <i>d</i>-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 <i>d</i>-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 <i>d</i>-metal oxides.https://www.mdpi.com/1420-3049/27/3/874oxidestransition metalsmagnetismcomputational chemistrydensity functional theory |
| spellingShingle | Mikhail S. Kuklin Kim Eklund Jarno Linnera Artturi Ropponen Nikolas Tolvanen Antti J. Karttunen Structural Properties and Magnetic Ground States of 100 Binary <em>d</em>-Metal Oxides Studied by Hybrid Density Functional Methods Molecules oxides transition metals magnetism computational chemistry density functional theory |
| title | Structural Properties and Magnetic Ground States of 100 Binary <em>d</em>-Metal Oxides Studied by Hybrid Density Functional Methods |
| title_full | Structural Properties and Magnetic Ground States of 100 Binary <em>d</em>-Metal Oxides Studied by Hybrid Density Functional Methods |
| title_fullStr | Structural Properties and Magnetic Ground States of 100 Binary <em>d</em>-Metal Oxides Studied by Hybrid Density Functional Methods |
| title_full_unstemmed | Structural Properties and Magnetic Ground States of 100 Binary <em>d</em>-Metal Oxides Studied by Hybrid Density Functional Methods |
| title_short | Structural Properties and Magnetic Ground States of 100 Binary <em>d</em>-Metal Oxides Studied by Hybrid Density Functional Methods |
| title_sort | structural properties and magnetic ground states of 100 binary em d em metal oxides studied by hybrid density functional methods |
| topic | oxides transition metals magnetism computational chemistry density functional theory |
| url | https://www.mdpi.com/1420-3049/27/3/874 |
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