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CONDENSED MATTER
Electronic structure of InCo$_2$As$_2$ and KInCo$_4$As$_4$: LDA + DMFT
N. S. Pavlovab,
I. R. Sheinc,
K. S. Pervakova,
I. A. Nekrasovba a Lebedev Physical Institute, Russian Academy of Sciences, Moscow, 119991 Russia
b Institute of Electrophysics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620016 Russia
c Institute of Solid State Chemistry, Yekaterinburg, 620108 Russia
Abstract:
A comparative analysis of the electronic structure obtained in the DFT/LDA and LDA + DMFT approaches of the possible isostructural analogues of iron superconductors InCo
$_2$As
$_2$ and KInCo
$_4$As
$_4$ with the electronic structure of the parent high-temperature superconductor system BaFe
$_2$As2 is carried out. It is established that in spite of the rather large value of the electron-electron correlations (local Coulomb interaction on the Co-
$3d$ shell
$U = 4.0$ eV, the Hund exchange interaction
$J = 0.85$ eV), in the considered systems a relatively small quasiparticle mass renormalization
$1.2$–
$1.35$ at the Fermi level is observed. The correlation effects lead to the remarkable shift and compression of the spectrum below
$-0.8$ eV. The band structure of InCo
$_2$As
$_2$ near the Fermi level is qualitatively similar to the previously studied BaCo
$_2$As
$_2$, and differs significantly from the band structure of BaFe
$_2$As
$_2$. In the KInCo
$_4$As
$_4$ system, the bands near the Fermi level resemble the band structure of BaFe
$_2$As
$_2$, and the Fermi surfaces have a similar topology. This indirectly points to the possibility of superconductivity in KInCo
$_4$As
$_4$. Also according to the results of LDA + DMFT calculations it is seen that with a rather small hole or electron doping in the KInCo
$_4$As
$_4$ system will experience topological Lifshitz transitions. We believe that the synthesis of the InCo
$_2$As
$_2$ and KInCo
$_4$As
$_4$ compounds considered in this paper is important for the study of superconductivity in this class of materials.
Received: 14.11.2022
Revised: 22.11.2022
Accepted: 23.11.2022
DOI:
10.31857/S1234567823010093
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