Dynamical mean-field theory of a correlated gap formation in plutonium monochalcogenides

M. T. Suzuki; P. M. Oppeneer

doi:10.1103/PhysRevB.80.161103

Dynamical mean-field theory of a correlated gap formation in plutonium monochalcogenides

M. T. Suzuki, P. M. Oppeneer

Research output: Contribution to journal › Article › peer-review

15 Citations (Scopus)

Abstract

The correlated Kondo insulator state of the plutonium monochalcogenides is investigated using the dynamical mean-field theory (DMFT) in fluctuating-exchange approximation and the local-density approximation+U (LDA+U). The DMFT-dynamical fluctuations lead to a correlated insulator state at elevated temperature, in sharp contrast to the static LDA+U approach that fails to reproduce both the insulating behavior and anomalous lattice constant. The DMFT conversely predicts the experimentally observed anomalous increase of the gap with pressure and explains the lattice constant very well.

Original language	English
Article number	161103
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	80
Issue number	16
DOIs	https://doi.org/10.1103/PhysRevB.80.161103
Publication status	Published - 2009 Oct 21
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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AB - The correlated Kondo insulator state of the plutonium monochalcogenides is investigated using the dynamical mean-field theory (DMFT) in fluctuating-exchange approximation and the local-density approximation+U (LDA+U). The DMFT-dynamical fluctuations lead to a correlated insulator state at elevated temperature, in sharp contrast to the static LDA+U approach that fails to reproduce both the insulating behavior and anomalous lattice constant. The DMFT conversely predicts the experimentally observed anomalous increase of the gap with pressure and explains the lattice constant very well.

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