Результаты исследований: Вклад в журнал › Статья › Рецензирование
Результаты исследований: Вклад в журнал › Статья › Рецензирование
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TY - JOUR
T1 - LDA+DMFT STUDY OF MAGNETIC TRANSITION AND METALLIZATION IN COO UNDER PRESSURE
AU - Dyachenko, A. A.
AU - Shorikov, A. O.
AU - Anisimov, V. I.
AU - Lukoyanov, A. V.
PY - 2012
Y1 - 2012
N2 - 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.
AB - 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.
UR - https://elibrary.ru/item.asp?id=18042260
M3 - Article
VL - 96
SP - 59
EP - 63
JO - Письма в Журнал экспериментальной и теоретической физики
JF - Письма в Журнал экспериментальной и теоретической физики
SN - 0370-274X
IS - 1-2
ER -
ID: 9236381