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Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3 (Articolo in rivista)

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Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3 (Articolo in rivista) (literal)

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Leonov, I; Binggeli, N; Korotin, D; Anisimov, VI; Stojic, N; Vollhardt, D (2008)
Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
in Physical review letters (Print)
(literal)

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Leonov, I; Binggeli, N; Korotin, D; Anisimov, VI; Stojic, N; Vollhardt, D (literal)

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Rivista

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\"[Leonov, I.; Binggeli, N.] Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy; [Binggeli, N.; Stojic, N.] INFM CNR Democritos, Theory Elettra Grp, I-34014 Trieste, Italy; [Korotin, Dm.; Anisimov, V. I.] Russian Acad Sci, Inst Met Phys, Ekaterinburg 620219, Russia; [Stojic, N.] SISSA, Int Sch Adv Studies, I-34014 Trieste, Italy; [Vollhardt, D.] Univ Augsburg, Ctr Elect Correlat & Magnetism, Inst Phys, D-86135 Augsburg, Germany (literal)

Titolo

Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3 (literal)

Abstract

A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The equilibrium Jahn-Teller distortion and antiferro-orbital order found for paramagnetic KCuF3 agree well with experiment. (literal)

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