Theory of the insulator ground state of the plutonium monochalcogenides: An LDA+DMFT investigation
Michi-To Suzuki; Peter M Oppeneer; Michi-To Suzuki; Department of Physics and Materials Science, Box 530, Uppsala University, S-751 21 Uppsala, Sweden; Peter M Oppeneer; Department of Physics and Materials Science, Box 530, Uppsala University, S-751 21 Uppsala, Sweden
Журнал:
IOP Conference Series: Materials Science and Engineering
Дата:
2010-03-01
Аннотация:
The electronic structures and Kondo insulator state of the Pu monochalcogenides are computationally investigated, using the local density approximation (LDA), the LDA+U and dynamical mean field theory (LDA+DMFT) methods. We show that an enhanced hybridization of the Pu-5f state with the conduction bands occurs through the dynamical effect in the DMFT, which leads to the effective formation of a small energy gap around the Fermi level. Our LDA+DMFT calculations explain quantitatively the anomalous energy gap enhancement under pressure, observed for PuTe. The peculiar change of the energy gap of PuTe with pressure is found to result from a subtle crossover in the k-dispersion of the lowest excited states.
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