Prof. Eberhard Engel - Insulating Ground States of Transition-Metal Monoxides fr

Thursday 07 October 2010, 13:00

Prof. Eberhard Engel, (J.W.Goethe-Universitaet Frankfurt)

The exact exchange of density functional theory is used to calculate the electronic structure of the antiferromagnetic (type II) phases of the transition-metal monoxides MnO, FeO, CoO and NiO at T = 0. In contrast to the local density (LDA) and generalized gradient approximation, the exact exchange (combined with LDA correlation) correctly yields insulating ground states for all four compounds. The values for the band gaps and magnetic moments obtained with this parameter-free first principles method are in reasonable agreement with the experimental data. While correlation plays a major role for the electronic structure of transition-metal oxides, these results demonstrate that the mere opening of a gap in FeO and CoO is already obtained on the level of density functional theory, if the exact, multiplicative exchange potential is combined with a full potential method. State-dependent potentials are not required for obtaining a gap.

Event type Seminar
Start date and time Thursday 07 October 2010, 13:00
End Thursday 07 October 2010, 14:00
Location CR11, R3
Maximum Audience 24
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