Using Density Functional Theory, competition between Mott-Hubbard and intervalence charge transfer mechanism of electron localization is revealed in AgF2, an important silver analogue of oxocuprates. We show that at reduced temperature and electron correlations AgF2 becomes metallic and dynamically unstable in respect to CDW phonon modes that promote charge ordering. The CDW instability is closely related to Kohn anomaly and Fermi surface nesting. The long advocated KBrF4 type CDW Ag1+/3+F2 structure and its facile transformation to the ground state Ag2+F2 phase is explained. Our results point out to intimate interplay between lattice, charge and spin degrees of freedom in seemingly simplistic binary metal fluoride.
@article{arxiv.2108.09561,
title = {Charge ordering mechanism in silver fluoride AgF$_2$},
author = {Mariana Derzsi and Kamil Tokár and Przemysław Piekarz and Wojciech Grochala},
journal= {arXiv preprint arXiv:2108.09561},
year = {2022}
}