Dipole matrix element approach versus Peierls approximation for optical conductivity
Reads0
Chats0
TLDR
In this article, the authors developed a computational approach for calculating the optical conductivity in the augmented plane wave basis set of Wien2K and apply it for thoroughly comparing the full dipole matrix element calculation and the Peierls approximation.Abstract:
We develop a computational approach for calculating the optical conductivity in the augmented plane wave basis set of Wien2K and apply it for thoroughly comparing the full dipole matrix element calculation and the Peierls approximation. The results for SrVO3 and V2O3 show that the Peierls approximation, which is commonly used in model calculations, works well for optical transitions between the d orbitals. In a typical transition metal oxide, these transitions are solely responsible for the optical conductivity at low frequencies. The Peierls approximation does not work, on the other hand, for optical transitions between p- and d-orbitals which usually became important at frequencies of a few eVsread more
Citations
More filters
Journal ArticleDOI
Correlated metals as transparent conductors
Lei Zhang,Yuanjun Zhou,Lu Guo,Lu Guo,Weiwei Zhao,Anna Barnes,Hai-Tian Zhang,Craig Eaton,Y. X. Zheng,Matthew Brahlek,Hamna F. Haneef,Nikolas J. Podraza,Moses H. W. Chan,Venkatraman Gopalan,Karin M. Rabe,Roman Engel-Herbert +15 more
TL;DR: An alternative design strategy for identifying high-conductivity, high-transparency metals relies on strong electron-electron interactions resulting in an enhancement in the carrier effective mass, thereby opening up new avenues to develop transparent conductors.
Posted Content
Dual fermion approach to nonlocal correlations in the Hubbard model
TL;DR: In this paper, a new diagrammatic technique is developed to describe pseudogap formation in the Hubbard-like models, which utilizes an exact transition to the dual set of variables, and therefore becomes possible to treat the irreducible vertices of an effective single-impurity problem as small parameters.
Journal ArticleDOI
Quantum dynamical screening of the local magnetic moment in Fe-based superconductors
Alessandro Toschi,Ryotaro Arita,Ryotaro Arita,Philipp Hansmann,Philipp Hansmann,Giorgio Sangiovanni,Giorgio Sangiovanni,Karsten Held +7 more
TL;DR: In this paper, the local magnetic susceptibility of one of the prototypical Fe-based superconductors (LaFeAsO) was calculated by means of the local density approximation+dynamical mean field theory as a function of both (imaginary) time and real frequencies with and without vertex corrections.
Journal ArticleDOI
Anisotropic optical conductivity of the putative Kondo insulator CeRu4Sn6
V. Guritanu,Philipp Wissgott,Thomas Weig,H. Winkler,Jörg Sichelschmidt,Marc Scheffler,Andrey Prokofiev,Shin-ichi Kimura,T. Iizuka,André M. Strydom,Martin Dressel,Frank Steglich,Karsten Held,Silke Paschen +13 more
TL;DR: In this article, the authors report on the development of an anisotropic energy pseudogap in the tetragonal compound CeRu, which is a kondo insulator with non-cubic representatives.
Journal ArticleDOI
Crystal field parameters with Wannier functions: Application to rare-earth aluminates
Pavel Novák,K. Knížek,Jan Kuneš +2 more
TL;DR: In this article, a method to calculate the crystal field parameters is proposed and applied to trivalent rare-earth impurities in yttrium aluminate and to Tb${}^{3+}$ ion in TbAlO${}_{3}$.
References
More filters
Journal ArticleDOI
Superconductivity-Induced Transfer of In-Plane Spectral Weight in Bi2Sr2CaCu2O8+δ
TL;DR: A blue shift of the ab-plane plasma frequency when the material became superconducting, indicating that the spectral weight was transferred to the infrared range, is observed, in agreement with models in which superconductivity is accompanied by an increased charge carrier spectral weight.
Journal ArticleDOI
Screened Coulomb interaction in the maximally localized Wannier basis
Takashi Miyake,F. Aryasetiawan +1 more
TL;DR: In this article, a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations is discussed, where the effective Coulomb interactions are calculated in the constrained random-phase approximation.
Journal ArticleDOI
Optical properties of semiconductors within the independent-quasiparticle approximation.
R. Del Sole,Raffaello Girlanda +1 more
TL;DR: It is shown that, within the scissors-operator approximation, it is enough to shift rigidly the optical spectrum, calculated according to the density-functional theory-local-density approximation, to higher energies by the gap correction.
Journal ArticleDOI
Mott-hubbard metal-insulator transition in paramagnetic V2O3: an LDA+DMFT(QMC) study.
TL;DR: In this paper, the electronic properties of paramagnetic materials were investigated by combining the local density approximation (LDA) with dynamical mean field theory (DMFT) and using quantum Monte Carlo simulations to solve the effective Anderson impurity model of DMFT.
Journal ArticleDOI
Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
Bernard Amadon,Frank Lechermann,Antoine Georges,F. Jollet,Tim O. Wehling,Alexander I. Lichtenstein +5 more
TL;DR: In this paper, the authors present an alternative implementation of LDA+DMFT, which keeps the precision of the Wannier implementation, but which is lighter, relying on the projection of localized orbitals onto a restricted set of Kohn-Sham states to define the correlated subspace.