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Dynamical mean-field approach to materials with strong electronic correlations
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SYSNO ASEP 0352182 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Dynamical mean-field approach to materials with strong electronic correlations Author(s) Kuneš, Jan (FZU-D) RID, ORCID, SAI
Leonov, I. (DE)
Kollar, M. (DE)
Byczuk, K. (PL)
Anisimov, V.I. (RU)
Vollhardt, D. (DE)Source Title European Physical Journal-Special Topics. - : Springer - ISSN 1951-6355
Roč. 180, - (2010), s. 5-28Number of pages 23 s. Language eng - English Country DE - Germany Keywords dynamical mean-field ; electronic correlations Subject RIV BM - Solid Matter Physics ; Magnetism CEZ AV0Z10100521 - FZU-D (2005-2011) UT WOS 000278901300002 DOI 10.1140/epjst/e2010-01209-0 Annotation We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the dynamical mean-field theory (DMFT). The application to four outstanding problems in this field is discussed: (i) we compute the full valence band structure of the charge-transfer insulator NiO by explicitly including the p-d hybridization, (ii) we explain the origin for the simultaneously occuring metal-insulator transition and collapse of the magnetic moment in MnO and Fe2O3, (iii) we describe a novel GGA+DMFT scheme in terms of plane-wave pseudopotentials which allows us to compute the orbital order and cooperative Jahn-Teller distortion in KCuF3 and LaMnO3, and (iv) we provide a general explanation for the appearance of kinks in the effective dispersion of correlated electrons in systems with a pronounced three-peak spectral function. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2011
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