Pressure-Driven Orbital Selective Insulator to Metal Transition and Spin State Crossover in Cubic CoO

TL;DR

This study uses advanced computational methods to reveal that CoO undergoes an orbital selective Mott transition under high pressure, with specific orbitals becoming metallic at different pressures, driven by spin state changes.

Contribution

It demonstrates that the pressure-induced insulator-metal transition in CoO is an orbital selective Mott transition driven by spin state crossover, combining DFT and DMFT techniques.

Findings

Orbital selective Mott transition occurs around 60 GPa for $t_{2g}$ orbitals.

Transition to full metallic state involves a high-spin to low-spin change in Co$^{2+}$.

Results align with recent high-pressure transport and x-ray experiments.

Abstract

The metal-insulator and spin state transitions of CoO under high pressure are studied by using density functional theory combined with dynamical mean-field theory. Our calculations predict that the metal-insulator transition in CoO is a typical orbital selective Mott transition, where the $t_{2g}$ orbitals of Co 3d shell become metallic firstly around 60 GPa while the $e_g$ orbitals still remain insulating until 170 GPa. Further studies of the spin states of Co 3d shell reveal that the orbital selective Mott phase in the intermediate pressure regime is mainly stabilized by the high-spin state of the Co 3d shell and the transition from this phase to the full metallic state is driven by the high-spin to low-spin transition of the Co$^{2+}$ ions. Our results are in good agreement with the most recent transport and x-ray emission experiments under high pressure.