Electronic Structure of KFe$_2$Se$_2$ from First Principles Calculations

Details Electronic Structure of KFe$_2$Se$_2$ from First Principles Calculations Electronic Structure of KFe$_2$Se$_2$ from First Principles Calculations

2010-12-27

arxiv.org/abs/1012.5621v2

Chinese Physics Letter, Vol 28, page 057402 (2011)

Physics

Condensed Matter

Superconductivity

accepted by Chinese Physics Letter, to appear as Chinese Physics Letter, Vol 28, page 057402 (2011)

Scientific paper

Electronic structure and magnetic properties for iron-selenide KFe$_2$Se$_2$ are studied by first-principles calculations. The ground state is stripe-like antiferromagnetic with calculated 2.26 $\mu_B$ magnetic moment on Fe atoms; and the $J_1$, $J_2$ coupling strengths are calculated to be 0.038 eV and 0.029 eV. The states around $E_F$ are dominated by the Fe-3d orbitals which hybridize noticeably to the Se-4p orbitals. While the band structure of KFe$_2$Se$_2$ is similar to a heavily electron-doped BaFe$_2$As$_2$ or FeSe system, the Fermi surface of KFe$_2$Se$_2$ is much closer to \fs11 system since the electron sheets around $M$ is symmetric with respect to $x$-$y$ exchange. These features, as well as the absence of Fermi surface nesting, suggest that the parental KFe$_2$Se$_2$ could be regarded as an electron over-doped 11 system with possible local moment magnetism.

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