Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2011-12-13
Physics
Condensed Matter
Strongly Correlated Electrons
5+ pages, 4 figures
Scientific paper
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.
Dai Xian-Xin
Huang Li
Wang Yilin
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