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
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
How chemistry controls electron localization in 3d 1 perovskites: a Wannier-function study
TL;DR: In this article, a low-energy Hubbard Hamiltonian in the basis of Wannier functions for the t2g LDA band was defined and solved in a single-site dynamical mean-field approximation.
Journal ArticleDOI
Spin and orbital occupation and phase transitions in V2O3
J.-H. Park,J.-H. Park,J.-H. Park,Liu Hao Tjeng,Liu Hao Tjeng,Arata Tanaka,J. W. Allen,C. T. Chen,P. A. Metcalf,Jurgen M. Honig,F. M. F. de Groot,George A. Sawatzky +11 more
TL;DR: In this paper, the spin and orbital dependence of the on-site Coulomb energy has been investigated and a mechanism is proposed to explain the closing or opening of the band gaps which are of much higher energy scale than the transition temperatures.
Journal ArticleDOI
Kinks in the dispersion of strongly correlated electrons
Krzysztof Byczuk,Krzysztof Byczuk,Marcus Kollar,Karsten Held,Yang Yang,I. A. Nekrasov,Thomas Pruschke,Dieter Vollhardt +7 more
TL;DR: In this paper, a purely electronic mechanism leading to kinks was proposed, which is not related to any coupling of excitations and can be used to determine not only the position of the kinks but also the range of validity of Fermi-liquid theory.
Journal ArticleDOI
Prominent quasiparticle peak in the photoemission spectrum of the metallic phase of V2O3.
Sung-Kwan Mo,Jonathan D. Denlinger,Hyeong-Do Kim,J. H. Park,J. W. Allen,Akira Sekiyama,Atsushi Yamasaki,K. Kadono,Shigemasa Suga,Yuji Saitoh,Takayuki Muro,P. A. Metcalf,G. Keller,Karsten Held,Volker Eyert,V. I. Anisimov,Dieter Vollhardt +16 more
TL;DR: The first observation of a prominent quasiparticle peak in the photoemission spectrum of the metallic phase of V2O3 is presented and new spectral calculations that combine the local-density approximation with the dynamical mean-field theory to show the development of such a distinct peak with decreasing temperature are reported.