Orbital selectivity in the normal state of KFe(2)Se(2) superconductor

EPL (Europhysics Letters) ◽

10.1209/0295-5075/ac3f16 ◽

2021 ◽

Author(s):

Luis Craco ◽

Stefano Leoni

Keyword(s):

Normal State ◽

Density Functional ◽

Mean Field Theory ◽

Mean Field ◽

Dynamical Mean Field Theory ◽

Electronic Excitations ◽

Correlation Effects ◽

Microscopic Description ◽

Iron Selenide

Abstract Using density functional dynamical mean-ﬁeld theory, we show how correlation eﬀects lead to pseudogap and Kondo-quasiparticle features in the electronic structure of pure and doped KFe2Se2 superconductor. Therein, correlation- and doping-induced orbital diﬀerentiation are linked to the emergence of an incoherent-coherent crossover in the normal state of KFe2Se2 superconductor. This crossover explains the puzzling temperature and doping dependent evolution of resistivity and Hall coeﬃcient, seen in experiments of alkali-metal intercalated iron-selenide superconductors. Our microscopic description emphasises the role of incoherent and coherent electronic excitations towards unconventional transport responses of strange, bad-metals.

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Nature of Non-magnetic Strongly-Correlated State in Plutonium

MRS Proceedings ◽

10.1557/proc-986-0986-oo01-07 ◽

2006 ◽

Vol 986 ◽

Author(s):

Leniod Purovskii ◽

Alexander Shick ◽

Ladislav Havela ◽

Mikhail Katsnelson ◽

Alexander Lichtenstein

Keyword(s):

Field Theory ◽

Density Functional ◽

Local Density ◽

Mean Field Theory ◽

Mean Field ◽

Dynamical Mean Field Theory ◽

Cubic Phase ◽

Face Centered Cubic ◽

Strongly Correlated ◽

Starting Point

AbstractLocal density approximation for the electronic structure calculations has been highly successful for non-correlated systems. The LDA scheme quite often failed for strongly correlated materials containing transition metals and rare-earth elements with complicated charge, spin and orbital ordering. Dynamical mean field theory in combination with the first-principle scheme (LDA+DMFT) can be a starting point to go beyond static density functional approximation and include effects of charge, spin and orbital fluctuations. Ab-initio relativistic dynamical mean-field theory is applied to resolve the long-standing controversy between theory and experiment in the “simple” face-centered cubic phase of plutonium called δ-Pu. In agreement with experiment, neither static nor dynamical magnetic moments are predicted. In addition, the quasiparticle density of states reproduces not only the peak close to the Fermi level, which explains the large coefficient of electronic specific heat, but also main 5f features observed in photoelectron spectroscopy.

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Magnetic Excitation Spectra inBaFe2As2: A Two-Particle Approach within a Combination of the Density Functional Theory and the Dynamical Mean-Field Theory Method

Physical Review Letters ◽

10.1103/physrevlett.107.137007 ◽

2011 ◽

Vol 107 (13) ◽

Cited By ~ 61

Author(s):

Hyowon Park ◽

Kristjan Haule ◽

Gabriel Kotliar

Keyword(s):

Density Functional ◽

Mean Field Theory ◽

Mean Field ◽

Dynamical Mean Field Theory ◽

Theory Method ◽

Excitation Spectra ◽

Functional Theory ◽

The Density Functional Theory ◽

Magnetic Excitation Spectra ◽

Particle Approach

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Metal-Oxygen Hybridization and Core-Level Spectra in Actinide and Rare-Earth Oxides

MRS Advances ◽

10.1557/adv.2016.403 ◽

2016 ◽

Vol 1 (44) ◽

pp. 3007-3012 ◽

Cited By ~ 1

Author(s):

Jindřich Kolorenč

Keyword(s):

Rare Earth ◽

Density Functional ◽

Mean Field Theory ◽

Mean Field ◽

Core Level ◽

Dynamical Mean Field Theory ◽

Functional Theory ◽

The Core ◽

The Density Functional Theory ◽

Rare Earth Sesquioxides

ABSTRACT We employ a combination of the density-functional theory and the dynamical mean-field theory to study the electronic structure of selected rare-earth sesquioxides and dioxides. We concentrate on the core-level photoemission spectra, in particular, we illustrate how these spectra reflect the integer or fractional filling of the 4f orbitals. We compare the results to our earlier calculations of actinide dioxides and analyze why the core-level spectra of actinide compounds display a substantially reduced sensitivity to the filling of the 5f orbitals.

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THE MOTT TRANSITION AND F ELECTRON PHYSICS

International Journal of Modern Physics B ◽

10.1142/s0217979203020235 ◽

2003 ◽

Vol 17 (28) ◽

pp. 5101-5109 ◽

Cited By ~ 2

Author(s):

GABRIEL KOTLIAR ◽

SERGEJ Y. SAVRASOV

Keyword(s):

Field Theory ◽

Spectral Density ◽

Density Functional ◽

Mean Field Theory ◽

Mean Field ◽

Mott Transition ◽

Functional Approach ◽

Dynamical Mean Field Theory ◽

Quantitative Results ◽

Actinide Series

We revisit the issue of the Mott transition across the actinide series from the perspective of the spectral density functional approach to realistic dynamical mean-field theory. We stress both qualitative insights from the connection with models and quantitative results.

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