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

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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.
Original languageEnglish
Article number165122
JournalPhysical Review / B
Volume90
DOIs
Publication statusPublished - 5 Aug 2014

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Iron
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

Keywords

  • cond-mat.supr-con
  • cond-mat.str-el

Cite this

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title = "Effect of the iron valence in the two types of layers in LiFeO2Fe2Se2",
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.",
keywords = "cond-mat.supr-con, cond-mat.str-el",
author = "Christoph Heil and Lilia Boeri and Heinrich Sormann and Linden, {Wolfgang von der} and Markus Aichhorn",
note = "9 pages, 11 figures",
year = "2014",
month = "8",
day = "5",
doi = "10.1103/PhysRevB.90.165122",
language = "English",
volume = "90",
journal = "Physical Review / B",
issn = "1098-0121",
publisher = "American Physical Society",

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TY - JOUR

T1 - Effect of the iron valence in the two types of layers in LiFeO2Fe2Se2

AU - Heil, Christoph

AU - Boeri, Lilia

AU - Sormann, Heinrich

AU - Linden, Wolfgang von der

AU - Aichhorn, Markus

N1 - 9 pages, 11 figures

PY - 2014/8/5

Y1 - 2014/8/5

N2 - 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.

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.

KW - cond-mat.supr-con

KW - cond-mat.str-el

U2 - 10.1103/PhysRevB.90.165122

DO - 10.1103/PhysRevB.90.165122

M3 - Article

VL - 90

JO - Physical Review / B

JF - Physical Review / B

SN - 1098-0121

M1 - 165122

ER -