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  Electronic properties of lanthanide oxides from the GW perspective

Jiang, H., Rinke, P., & Scheffler, M. (2012). Electronic properties of lanthanide oxides from the GW perspective. Physical Review B, 86(12): 125115. doi:10.1103/PhysRevB.86.125115.

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 Urheber:
Jiang, Hong1, Autor
Rinke, Patrick2, Autor           
Scheffler, Matthias2, Autor           
Affiliations:
1Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Rare Earth Materials Chemistry and Applications, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, 100871 Beijing, China, ou_persistent22              
2Theory, Fritz Haber Institute, Max Planck Society, Faradayweg 4-6, 14195 Berlin, ou_634547              

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 Zusammenfassung: A first-principles understanding of the electronic properties of f -electron systems is currently regarded as a great challenge in condensed-matter physics because of the difficulty in treating both localized and itinerant states on the same footing by the current theoretical approaches, most notably density-functional theory (DFT) in the local-density or generalized gradient approximation (LDA/GGA). Lanthanide sesquioxides (Ln2O3) are typical f -electron systems for which the highly localized f states play an important role in determining their chemical and physical properties. In this paper, we present a systematic investigation of the performance of many-body perturbation theory in the GW approach for the electronic structure of the whole Ln2O3 series. To overcome the major failure of LDA/GGA, the traditional starting point for GW, for f -electron systems, we base our GW calculations on Hubbard U corrected LDA calculations (LDA+U). The influence of the crystal structure, the magnetic ordering, and the existence of metastable states on the electronic band structures are studied at both the LDA+U and the GW level. The evolution of the band structure with increasing number of f electrons is shown to be the origin for the characteristic structure of the band gap across the lanthanide sesquioxide series. A comparison is then made to dynamical mean-field theory (DMFT) combined with LDA or hybrid functionals to elucidate the pros and cons of these different approaches.

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Sprache(n): eng - English
 Datum: 2012-04-132012-04-132012-09-122012
 Publikationsstatus: Erschienen
 Seiten: 13
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1103/PhysRevB.86.125115
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Titel: Physical Review B
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Woodbury, NY : Published by the American Physical Society through the American Institute of Physics
Seiten: - Band / Heft: 86 (12) Artikelnummer: 125115 Start- / Endseite: - Identifikator: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008