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dc.contributor.author
Aichhorn, Markus  
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Pourovskii, Leonid  
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Vildosola, Veronica Laura  
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Ferrero, Michel  
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Parcollet, Olivier  
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Miyake, Takashi  
dc.contributor.author
Georges, Antoine  
dc.contributor.author
Biermann, Silke  
dc.date.available
2024-12-17T12:00:42Z  
dc.date.issued
2009-08  
dc.identifier.citation
Aichhorn, Markus; Pourovskii, Leonid; Vildosola, Veronica Laura; Ferrero, Michel; Parcollet, Olivier; et al.; Dynamical mean-field theory within an augmented plane-wave framework: Assessing electronic correlations in the iron pnictide LaFeAsO; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 80; 8; 8-2009; 85101-85115  
dc.identifier.issn
1098-0121  
dc.identifier.uri
http://hdl.handle.net/11336/250776  
dc.description.abstract
We present an approach that combines the local-density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane-wave method. Wannier-type functions for the correlated shell are constructed by projecting local orbitals onto a set of Bloch eigenstates located within a certain energy window. The screened Coulomb interaction and Hund’s coupling are calculated from a first-principles constrained random-phase approximation scheme. We apply this LDA+DMFT implementation, in conjunction with a continuous-time quantum Monte Carlo algorithm, to the study of electronic correlations in LaFeAsO. Our findings support the physical picture of a metal with intermediate correlations. The average value of the mass renormalization of the Fe 3⁢ bands is about 1.6, in reasonable agreement with the picture inferred from photoemission experiments. The discrepancies between different LDA+DMFT calculations (all technically correct) which have been reported in the literature are shown to have two causes: (i) the specific value of the interaction parameters used in these calculations and (ii) the degree of localization of the Wannier orbitals chosen to represent the Fe 3⁢ states, to which many-body terms are applied. The latter is a fundamental issue in the application of many-body calculations, such as DMFT, in a realistic setting. We provide strong evidence that the DMFT approximation is more accurate and more straightforward to implement when well-localized orbitals are constructed from a large energy window encompassing Fe-3⁢, As-4⁢, and O-2⁢ and point out several difficulties associated with the use of extended Wannier functions associated with the low-energy iron bands. Some of these issues have important physical consequences regarding, in particular, the sensitivity to the Hund’s coupling.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Physical Society  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Density functional theory  
dc.subject
Local density approximation, gradient and other corrections  
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Transition metals and alloys  
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Superconducting materials  
dc.subject.classification
Física de los Materiales Condensados  
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Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Dynamical mean-field theory within an augmented plane-wave framework: Assessing electronic correlations in the iron pnictide LaFeAsO  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2024-11-11T14:37:56Z  
dc.journal.volume
80  
dc.journal.number
8  
dc.journal.pagination
85101-85115  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Maryland  
dc.description.fil
Fil: Aichhorn, Markus. École Polytechnique; Francia  
dc.description.fil
Fil: Pourovskii, Leonid. École Polytechnique; Francia  
dc.description.fil
Fil: Vildosola, Veronica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. École Polytechnique; Francia. Comisión Nacional de Energía Atómica. Gerencia de Área Investigaciones y Aplicaciones No Nucleares. Gerencia Física (CAC). Departamento de Física de la Materia Condensada; Argentina. Japan Science and Technology Agency; Japón  
dc.description.fil
Fil: Ferrero, Michel. École Polytechnique; Francia. Institut de Physique Théorique; Francia  
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Fil: Parcollet, Olivier. Institut de Physique Théorique; Francia  
dc.description.fil
Fil: Miyake, Takashi. Japan Science and Technology Agency; Japón. Research Institute for Computational Science; Japón  
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Fil: Georges, Antoine. École Polytechnique; Francia. Japan Science and Technology Agency; Japón. Collège de France; Francia  
dc.description.fil
Fil: Biermann, Silke. École Polytechnique; Francia. Japan Science and Technology Agency; Japón  
dc.journal.title
Physical Review B: Condensed Matter and Materials Physics  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.80.085101  
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info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1103/PhysRevB.80.085101