Hidden Mott insulator in metallic PdCrO2

作者：Lechermann Frank^*

来源：Physical Review Materials, 2018, 2(8): 085004.

DOI：10.1103/PhysRevMaterials.2.085004

There has been a long-standing debate on the coexistence between itinerant electrons and localized spins in the PdCrO2 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 CrO2 layers are indeed Mott insulating as suggested by previous experimental work. The resulting 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.

• 出版日期2018-8-20