Ab initio materials design of superconductivity in d9 nickelates
Motivated by the recent theoretical materials design of superconducting d9 nickelates for which the charge transfer from the NiO2 layer to the block layer is completely suppressed [M. Hirayama et al., Phys. Rev. B 101, 075107 (2020)], we perform a calculation based on the dynamical vertex approximat...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2023-03-01
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| Series: | APL Materials |
| Online Access: | http://dx.doi.org/10.1063/5.0097618 |
| _version_ | 1797771920251289600 |
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| author | Motoharu Kitatani Yusuke Nomura Motoaki Hirayama Ryotaro Arita |
| author_facet | Motoharu Kitatani Yusuke Nomura Motoaki Hirayama Ryotaro Arita |
| author_sort | Motoharu Kitatani |
| collection | DOAJ |
| description | Motivated by the recent theoretical materials design of superconducting d9 nickelates for which the charge transfer from the NiO2 layer to the block layer is completely suppressed [M. Hirayama et al., Phys. Rev. B 101, 075107 (2020)], we perform a calculation based on the dynamical vertex approximation and obtain the phase diagram of RbCa2NiO3 and A2NiO2Br2, where A is a cation with a valence of 2.5+. We show that the phase diagram of these nickelates exhibits the same essential features as those found in cuprates. Namely, superconductivity appears upon hole-doping into an antiferromagnetic Mott insulator, and the superconducting transition temperature shows a dome-like shape. This demonstrates that the electron correlations play an essential role in nickelate superconductors, and we can control them by changing block layers. |
| first_indexed | 2024-03-12T21:43:34Z |
| format | Article |
| id | doaj.art-b37cc19802c840e3bde9eee3560b8aa0 |
| institution | Directory Open Access Journal |
| issn | 2166-532X |
| language | English |
| last_indexed | 2024-03-12T21:43:34Z |
| publishDate | 2023-03-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | APL Materials |
| spelling | doaj.art-b37cc19802c840e3bde9eee3560b8aa02023-07-26T14:20:03ZengAIP Publishing LLCAPL Materials2166-532X2023-03-01113030701030701-710.1063/5.0097618Ab initio materials design of superconductivity in d9 nickelatesMotoharu Kitatani0Yusuke Nomura1Motoaki Hirayama2Ryotaro Arita3RIKEN Center for Emergent Matter Science, 2-1 Hirosawa, Wako, Saitama 351-0198, JapanDepartment of Applied Physics and Physico-Informatics, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, JapanRIKEN Center for Emergent Matter Science, 2-1 Hirosawa, Wako, Saitama 351-0198, JapanRIKEN Center for Emergent Matter Science, 2-1 Hirosawa, Wako, Saitama 351-0198, JapanMotivated by the recent theoretical materials design of superconducting d9 nickelates for which the charge transfer from the NiO2 layer to the block layer is completely suppressed [M. Hirayama et al., Phys. Rev. B 101, 075107 (2020)], we perform a calculation based on the dynamical vertex approximation and obtain the phase diagram of RbCa2NiO3 and A2NiO2Br2, where A is a cation with a valence of 2.5+. We show that the phase diagram of these nickelates exhibits the same essential features as those found in cuprates. Namely, superconductivity appears upon hole-doping into an antiferromagnetic Mott insulator, and the superconducting transition temperature shows a dome-like shape. This demonstrates that the electron correlations play an essential role in nickelate superconductors, and we can control them by changing block layers.http://dx.doi.org/10.1063/5.0097618 |
| spellingShingle | Motoharu Kitatani Yusuke Nomura Motoaki Hirayama Ryotaro Arita Ab initio materials design of superconductivity in d9 nickelates APL Materials |
| title | Ab initio materials design of superconductivity in d9 nickelates |
| title_full | Ab initio materials design of superconductivity in d9 nickelates |
| title_fullStr | Ab initio materials design of superconductivity in d9 nickelates |
| title_full_unstemmed | Ab initio materials design of superconductivity in d9 nickelates |
| title_short | Ab initio materials design of superconductivity in d9 nickelates |
| title_sort | ab initio materials design of superconductivity in d9 nickelates |
| url | http://dx.doi.org/10.1063/5.0097618 |
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