Volume 144, Number 3, November 2023
|Number of page(s)
|Condensed matter and materials physics
|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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