Revisiting the metal-to-metal transition in $2H$-AgNiO$_2$
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arXiv
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| Format: | Preprint |
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2023
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| _version_ | 1866915668896514048 |
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| author | Gondolf, Jannik Eremin, Ilya Lechermann, Frank |
| author_facet | Gondolf, Jannik Eremin, Ilya Lechermann, Frank |
| contents | The layered delafossite compound AgNiO$_2$ with $2H$ stacking symmetry undergoes a structural metal-to-metal transition at $T_{\rm S}\sim 365$ K. It has been described in the past as a charge-ordering transition, where local $S=1$ spins are formed on part of the Ni sites. By means of first-principles many body calculations, we show that the transition is in fact a site-selective Mott transition on the Ni sublattice with only minor charge differentiation. Key to this finding is the uncovering of ligand-hole physics, rendering a Ni$^{2+}$ instead of a formal Ni$^{3+}$ oxidation state, in conjunction with strong local Coulomb repulsions. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2311_06053 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Revisiting the metal-to-metal transition in $2H$-AgNiO$_2$ Gondolf, Jannik Eremin, Ilya Lechermann, Frank Strongly Correlated Electrons Materials Science The layered delafossite compound AgNiO$_2$ with $2H$ stacking symmetry undergoes a structural metal-to-metal transition at $T_{\rm S}\sim 365$ K. It has been described in the past as a charge-ordering transition, where local $S=1$ spins are formed on part of the Ni sites. By means of first-principles many body calculations, we show that the transition is in fact a site-selective Mott transition on the Ni sublattice with only minor charge differentiation. Key to this finding is the uncovering of ligand-hole physics, rendering a Ni$^{2+}$ instead of a formal Ni$^{3+}$ oxidation state, in conjunction with strong local Coulomb repulsions. |
| title | Revisiting the metal-to-metal transition in $2H$-AgNiO$_2$ |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2311.06053 |