Effect of the iron valence in the two types of layers in LiFeO2Fe2Se2

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

Abstract

We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeO$_2$Fe$_2$Se$_2$. In contrast to other iron-based superconductors, this material comprises two different iron atoms in 3$d^5$ and 3$d^6$ configurations. In band theory, both contribute to the low-energy electronic structure. Spin-polarized density functional theory calculations predict an antiferromagnetic metallic ground state with different moments on the two Fe sites. However, several other almost degenerate magnetic configurations exist. Due to their different valences, the two iron atoms behave very differently when local quantum correlations are included through the dynamical mean-field theory. The contributions from the half-filled 3$d^5$ atoms in the LiFeO$_2$ layer are suppressed and the 3$d^6$ states from the FeSe layer restore the standard iron-based superconductor fermiology.
Originalspracheenglisch
Aufsatznummer165122
FachzeitschriftPhysical Review / B
Jahrgang90
DOIs
PublikationsstatusVeröffentlicht - 5 Aug 2014

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valence
iron
Atoms
Electronic structure
Mean field theory
Ground state
Density functional theory
electronic structure
atoms
configurations
Iron-based Superconductors
density functional theory
moments
ground state
energy

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    Effect of the iron valence in the two types of layers in LiFeO2Fe2Se2. / Heil, Christoph; Boeri, Lilia; Sormann, Heinrich; Linden, Wolfgang von der; Aichhorn, Markus.

    in: Physical Review / B, Jahrgang 90, 165122, 05.08.2014.

    Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

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    abstract = "We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeO$_2$Fe$_2$Se$_2$. In contrast to other iron-based superconductors, this material comprises two different iron atoms in 3$d^5$ and 3$d^6$ configurations. In band theory, both contribute to the low-energy electronic structure. Spin-polarized density functional theory calculations predict an antiferromagnetic metallic ground state with different moments on the two Fe sites. However, several other almost degenerate magnetic configurations exist. Due to their different valences, the two iron atoms behave very differently when local quantum correlations are included through the dynamical mean-field theory. The contributions from the half-filled 3$d^5$ atoms in the LiFeO$_2$ layer are suppressed and the 3$d^6$ states from the FeSe layer restore the standard iron-based superconductor fermiology.",
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    AU - Boeri, Lilia

    AU - Sormann, Heinrich

    AU - Linden, Wolfgang von der

    AU - Aichhorn, Markus

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    AB - We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeO$_2$Fe$_2$Se$_2$. In contrast to other iron-based superconductors, this material comprises two different iron atoms in 3$d^5$ and 3$d^6$ configurations. In band theory, both contribute to the low-energy electronic structure. Spin-polarized density functional theory calculations predict an antiferromagnetic metallic ground state with different moments on the two Fe sites. However, several other almost degenerate magnetic configurations exist. Due to their different valences, the two iron atoms behave very differently when local quantum correlations are included through the dynamical mean-field theory. The contributions from the half-filled 3$d^5$ atoms in the LiFeO$_2$ layer are suppressed and the 3$d^6$ states from the FeSe layer restore the standard iron-based superconductor fermiology.

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