Origin of the insulating state in the Kitaev candidate Cu$_2$IrO$_3$
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866916500923744256 |
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| author | Li, Ying Johnson, Roger D. Singh, Yogesh Coldea, Radu Valentí, Roser |
| author_facet | Li, Ying Johnson, Roger D. Singh, Yogesh Coldea, Radu Valentí, Roser |
| contents | Through a combination of crystal symmetry analysis and density functional theory calculations we unveil a possible microscopic origin of the unexpected insulating behavior reported in the honeycomb Kitaev material Cu$_2$IrO$_3$. Our study suggests that this material hosts an instability towards charge ordering of the Ir ions, with alternating magnetic Ir$^{4+}$ and non-magnetic Ir$^{3+}$ ions arranged on the honeycomb lattice. In this case, the next-nearest-neighbor interactions that couple magnetic Ir$^{4+}$ ions form an enlarged triangular lattice, instead of the expected honeycomb lattice. The magnetic Cu$^{2+}$ ions located at the centre of the iridium honeycomb voids also form a triangular lattice, and additionally contribute to the magnetization of the system. Together, the interpenetrated Ir$^{4+}$ and Cu$^{2+}$ triangular lattices present a novel type of honeycomb Kitaev lattice composed of two types of magnetic ions. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2412_00220 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Origin of the insulating state in the Kitaev candidate Cu$_2$IrO$_3$ Li, Ying Johnson, Roger D. Singh, Yogesh Coldea, Radu Valentí, Roser Strongly Correlated Electrons Through a combination of crystal symmetry analysis and density functional theory calculations we unveil a possible microscopic origin of the unexpected insulating behavior reported in the honeycomb Kitaev material Cu$_2$IrO$_3$. Our study suggests that this material hosts an instability towards charge ordering of the Ir ions, with alternating magnetic Ir$^{4+}$ and non-magnetic Ir$^{3+}$ ions arranged on the honeycomb lattice. In this case, the next-nearest-neighbor interactions that couple magnetic Ir$^{4+}$ ions form an enlarged triangular lattice, instead of the expected honeycomb lattice. The magnetic Cu$^{2+}$ ions located at the centre of the iridium honeycomb voids also form a triangular lattice, and additionally contribute to the magnetization of the system. Together, the interpenetrated Ir$^{4+}$ and Cu$^{2+}$ triangular lattices present a novel type of honeycomb Kitaev lattice composed of two types of magnetic ions. |
| title | Origin of the insulating state in the Kitaev candidate Cu$_2$IrO$_3$ |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2412.00220 |