| Issue |
EPL
Volume 144, Number 3, November 2023
|
|
|---|---|---|
| Article Number | 36003 | |
| Number of page(s) | 5 | |
| Section | Condensed matter and materials physics | |
| DOI | https://doi.org/10.1209/0295-5075/ad0d1d | |
| Published online | 07 December 2023 | |
Revisiting the metal-to-metal transition in 2H-AgNiO2
Institut für Theoretische Physik III, Ruhr-Universität Bochum - D-44780 Bochum, Germany
Received: 10 November 2023
Accepted: 16 November 2023
The layered delafossite compound AgNiO2 with 
stacking symmetry undergoes a structural metal-to-metal transition at 
. 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 Ni2+ instead of a formal Ni3+ oxidation state, in conjunction with strong local Coulomb repulsions.
© 2023 The author(s)
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