Year: 2018
Type: article
Abstract: There has been a long-standing debate on the coexistence between itinerant electrons and localized spins in the ${\mathrm{PdCrO}}_{2}$ delafossite. By means of the charge self-consistent combination of density functional theory and dynamical mean-field theory, it is corroborated that despite the overall remarkable metallic response, the ${\mathrm{CrO}}_{2}$ layers are indeed Mott insulating as suggested by previous experimental work. The resulting $\mathbf{k}$-resolved spectral function in the paramagnetic phase is in excellent agreement with available photoemission data. Subtle coupling between the itinerant and Mott-localized degrees of freedom is revealed. Different doping scenarios are simulated in order to manipulate the electronic states within the inert layers. In particular, oxygen vacancies prove effective in turning the hidden Mott insulator into a strongly correlated itinerant subsystem. The present results may open a new venue in research on quantum materials beyond canonical classification schemes.
Source: Physical Review Materials
Author: Frank Lechermann
Institution: Universität Hamburg
Language: Latvian
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funder: Deutsche Forschungsgemeinschaft
Award: G1371204390
OpenAlex ID: W2800570725