LDA+DMFT study of magnetic transition and metallization in CoO under pressure

In this work we report results of magnetic and spectral properties calculation for paramagnetic phase of CoO at ambient and high pressures performed within the LDA+DMFT method combining local density approximation (LDA) with dynamical mean-field theory (DMFT). From our results CoO at ambient pressure is a charge transfer insulator in the high-spin $t^{5}_{2g}e^{2}_{g}$ configuration. The energy gap is continuously decreased, and finally a transition into metallic state occurs with the increase of pressure that is consistent with experimental behavior of electrical resistivity. Notably, the metal-insulator transition in CoO is found to be accompanied by the high-spin to low-spin (HS–LS) transition in agreement with XES data. The metal-insulator transition is orbital selective in the $t_{2g}$ states of cobalt only, whereas the $e_g$ states become metallic after the spin transition at higher pressures.