Density functional approach for the magnetism of β-TeVO[subscript 4]
Density functional calculations have been carried out to investigate the microscopic origin of the magnetic properties of β-TeVO[subscript 4]. Two different approaches, based either on a perturbative treatment of the multiorbital Hubbard model in the strongly correlated limit or on the calculation o...
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2014
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| Online Access: | http://hdl.handle.net/1721.1/88774 |
| _version_ | 1811082802005803008 |
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| author | Radtke, G. Saul, Alberto Andres |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Radtke, G. Saul, Alberto Andres |
| author_sort | Radtke, G. |
| collection | MIT |
| description | Density functional calculations have been carried out to investigate the microscopic origin of the magnetic properties of β-TeVO[subscript 4]. Two different approaches, based either on a perturbative treatment of the multiorbital Hubbard model in the strongly correlated limit or on the calculation of supercell total energy differences, have been employed to evaluate magnetic couplings in this compound. The picture provided by these two approaches is that of weakly coupled frustrated chains with ferromagnetic nearest-neighbor and antiferromagnetic second-nearest-neighbor couplings. These results, differing substantially from previous reports, should motivate further experimental investigations of the magnetic properties of this compound. |
| first_indexed | 2024-09-23T12:09:14Z |
| format | Article |
| id | mit-1721.1/88774 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T12:09:14Z |
| publishDate | 2014 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/887742022-10-01T08:30:52Z Density functional approach for the magnetism of β-TeVO[subscript 4] Radtke, G. Saul, Alberto Andres Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Saul, Alberto Andres Density functional calculations have been carried out to investigate the microscopic origin of the magnetic properties of β-TeVO[subscript 4]. Two different approaches, based either on a perturbative treatment of the multiorbital Hubbard model in the strongly correlated limit or on the calculation of supercell total energy differences, have been employed to evaluate magnetic couplings in this compound. The picture provided by these two approaches is that of weakly coupled frustrated chains with ferromagnetic nearest-neighbor and antiferromagnetic second-nearest-neighbor couplings. These results, differing substantially from previous reports, should motivate further experimental investigations of the magnetic properties of this compound. 2014-08-18T18:01:49Z 2014-08-18T18:01:49Z 2014-03 2014-02 Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/88774 Saul, A., and G. Radtke. “Density Functional Approach for the Magnetism of β-TeVO[subscript 4].” Phys. Rev. B 89, no. 10 (March 2014). © 2014 American Physical Society en_US http://dx.doi.org/10.1103/PhysRevB.89.104414 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society American Physical Society |
| spellingShingle | Radtke, G. Saul, Alberto Andres Density functional approach for the magnetism of β-TeVO[subscript 4] |
| title | Density functional approach for the magnetism of β-TeVO[subscript 4] |
| title_full | Density functional approach for the magnetism of β-TeVO[subscript 4] |
| title_fullStr | Density functional approach for the magnetism of β-TeVO[subscript 4] |
| title_full_unstemmed | Density functional approach for the magnetism of β-TeVO[subscript 4] |
| title_short | Density functional approach for the magnetism of β-TeVO[subscript 4] |
| title_sort | density functional approach for the magnetism of β tevo subscript 4 |
| url | http://hdl.handle.net/1721.1/88774 |
| work_keys_str_mv | AT radtkeg densityfunctionalapproachforthemagnetismofbtevosubscript4 AT saulalbertoandres densityfunctionalapproachforthemagnetismofbtevosubscript4 |