Hybridization driving distortions and multiferroicity in rare-earth nickelates
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO_{3}, stand out for their rich phase diagram stemming from complex couplings between the lattice, electronic, and mag...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2023-09-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.5.033146 |
| _version_ | 1797210382183432192 |
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| author | Luca Binci Michele Kotiuga Iurii Timrov Nicola Marzari |
| author_facet | Luca Binci Michele Kotiuga Iurii Timrov Nicola Marzari |
| author_sort | Luca Binci |
| collection | DOAJ |
| description | For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO_{3}, stand out for their rich phase diagram stemming from complex couplings between the lattice, electronic, and magnetic degrees of freedom. Here, we present a first-principles study of the low-temperature phase for two members of the RNiO_{3} series, with R= Pr, Y. We employ density-functional theory with Hubbard corrections accounting not only for the onsite localizing interactions among the Ni-3d electrons (U), but also the intersite hybridization effects between the transition metals and the ligands (V). All the U and V parameters are calculated from first principles using density-functional perturbation theory, resulting in a fully ab initio methodology. Our simulations show that the inclusion of the intersite interaction parameters V is necessary to simultaneously capture the features well-established by experimental characterizations of the low-temperature state: insulating character, antiferromagnetism, and bond disproportionation. On the contrary, for some magnetic orderings the inclusion of onsite interaction parameters U alone completely suppresses the breathing distortion occurring in the low-temperature phase and produces an erroneous electronic state with a vanishing band gap. In addition—only when both the U and V are considered—we predict a polar phase with a magnetization-dependent electric polarization, supporting recent experimental observations that suggest a possible occurrence of type-II multiferroicity for these materials. |
| first_indexed | 2024-04-24T10:09:42Z |
| format | Article |
| id | doaj.art-83d614f716094ca481b2944d316d8924 |
| institution | Directory Open Access Journal |
| issn | 2643-1564 |
| language | English |
| last_indexed | 2024-04-24T10:09:42Z |
| publishDate | 2023-09-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review Research |
| spelling | doaj.art-83d614f716094ca481b2944d316d89242024-04-12T17:33:40ZengAmerican Physical SocietyPhysical Review Research2643-15642023-09-015303314610.1103/PhysRevResearch.5.033146Hybridization driving distortions and multiferroicity in rare-earth nickelatesLuca BinciMichele KotiugaIurii TimrovNicola MarzariFor decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO_{3}, stand out for their rich phase diagram stemming from complex couplings between the lattice, electronic, and magnetic degrees of freedom. Here, we present a first-principles study of the low-temperature phase for two members of the RNiO_{3} series, with R= Pr, Y. We employ density-functional theory with Hubbard corrections accounting not only for the onsite localizing interactions among the Ni-3d electrons (U), but also the intersite hybridization effects between the transition metals and the ligands (V). All the U and V parameters are calculated from first principles using density-functional perturbation theory, resulting in a fully ab initio methodology. Our simulations show that the inclusion of the intersite interaction parameters V is necessary to simultaneously capture the features well-established by experimental characterizations of the low-temperature state: insulating character, antiferromagnetism, and bond disproportionation. On the contrary, for some magnetic orderings the inclusion of onsite interaction parameters U alone completely suppresses the breathing distortion occurring in the low-temperature phase and produces an erroneous electronic state with a vanishing band gap. In addition—only when both the U and V are considered—we predict a polar phase with a magnetization-dependent electric polarization, supporting recent experimental observations that suggest a possible occurrence of type-II multiferroicity for these materials.http://doi.org/10.1103/PhysRevResearch.5.033146 |
| spellingShingle | Luca Binci Michele Kotiuga Iurii Timrov Nicola Marzari Hybridization driving distortions and multiferroicity in rare-earth nickelates Physical Review Research |
| title | Hybridization driving distortions and multiferroicity in rare-earth nickelates |
| title_full | Hybridization driving distortions and multiferroicity in rare-earth nickelates |
| title_fullStr | Hybridization driving distortions and multiferroicity in rare-earth nickelates |
| title_full_unstemmed | Hybridization driving distortions and multiferroicity in rare-earth nickelates |
| title_short | Hybridization driving distortions and multiferroicity in rare-earth nickelates |
| title_sort | hybridization driving distortions and multiferroicity in rare earth nickelates |
| url | http://doi.org/10.1103/PhysRevResearch.5.033146 |
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