Аннотация

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.
Язык оригиналаАнглийский
Страницы (с-по)59-63
ЖурналПисьма в Журнал экспериментальной и теоретической физики
Том96
Номер выпуска1-2
СостояниеОпубликовано - 2012

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  • 29.00.00 ФИЗИКА

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