Verónica Vildosola
National Scientific and Technical Research Council
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Featured researches published by Verónica Vildosola.
Physical Review B | 2008
Verónica Vildosola; Leonid Pourovskii; Ryotaro Arita; Silke Biermann; Antoine Georges
Some important aspects of the electronic structure of the iron oxypnictides depend very sensitively on small changes in interatomic distances and bond angles within the iron-pnictogen subunit. Using first-principles full-potential electronic structure calculations, we investigate this sensitive dependence, contrasting in particular LaFeAsO and LaFePO. The width of the Fe bands is significantly larger for LaFePO, indicating a better metal and weaker electronic correlations. When calculated at their experimental crystal structures, these two materials have significantly different low-energy band structures. The topology of the Fermi surface changes when going from LaFePO to LaFeAsO, with a three-dimensional hole pocket present in the former case transforming into a tube with two-dimensional dispersion. We show that the low-energy band structure of LaFeAsO evolves toward that of LaFePO as the As atom is lowered closer to the Fe plane with respect to its experimental position. The physical origin of this sensitivity to the iron-pnictogen distance is the covalency of the iron-pnictogen bond, leading to strong hybridization effects. To illustrate this, we construct Wannier functions, which are found to have a large spatial extension when the energy window is restricted to the bands with dominant iron character. Finally, we show that the Fe bandwidth slightly increases as one moves along the rare-earth series in REFeAsO and we discuss the physical origin of this effect.
Physical Review B | 2009
Markus Aichhorn; Leonid Pourovskii; Verónica Vildosola; Michel Ferrero; Olivier Parcollet; Takashi Miyake; Antoine Georges; Silke Biermann
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 Hunds coupling are calculated from a first-principles constrained random-phase approximation scheme. We apply this
EPL | 2008
Leonid Pourovskii; Verónica Vildosola; Silke Biermann; Antoine Georges
\text{LDA}+\text{DMFT}
Physical Review B | 2016
F. Güller; Verónica Vildosola; Ana Maria Llois
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
Physica B-condensed Matter | 2002
Javier Guevara; Verónica Vildosola; J. Milano; Ana Maria Llois
\text{Fe}\text{ }3d
IEEE Transactions on Magnetics | 2013
Francisco Güller; Verónica Vildosola; Ana Maria Llois
bands is about 1.6, in reasonable agreement with the picture inferred from photoemission experiments. The discrepancies between different
Physical Review B | 2004
Javier Guevara; Verónica Vildosola; J. Milano; Ana Maria Llois
\text{LDA}+\text{DMFT}
Physical Review B | 2016
Mario Dagrada; Seher Karakuzu; Verónica Vildosola; Michele Casula; Sandro Sorella
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
arXiv: Materials Science | 2018
Diego Rubi; Ana Maria Llois; Verónica Vildosola
\text{Fe}\text{ }3d
arXiv: Materials Science | 2015
Cristian Ferreyra; Francisco Güller; Florencia Marchini; U. Lüders; Cecilia Albornoz; Ana Gabriela Leyva; Federico J. Williams; Ana Maria Llois; Verónica Vildosola; Diego Rubi
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