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 t2Be2g 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 tig states of cobalt only, whereas the eg states become metallic after the spin transition at higher pressures.
|Publicación||Письма в Журнал экспериментальной и теоретической физики|
|Estado||Published - 2012|
- 29.00.00 PHYSICS
Level of Research Output
- VAK List