Electronic structure of quasi-one-dimensional superconductor K$_2$Cr$_3$As$_3$ from first-principles calculations

Hao Jiang; Guanghan Cao; Chao Cao

doi:10.1038/srep16054

paper

Electronic structure of quasi-one-dimensional superconductor K $_{2}$ Cr $_{3}$ As $_{3}$ from first-principles calculations

arXiv:1412.1309 · doi:10.1038/srep16054

Abstract

The electronic structure of quasi-one-dimensional superconductor K $_{2}$ Cr $_{3}$ As $_{3}$ is studied through systematic first-principles calculations. The ground state of K $_{2}$ Cr $_{3}$ As $_{3}$ is paramagnetic but very close to a ferromagnetic instability. Close to the Fermi level, the Cr-3d $_{z^{2}}$ , d $_{x y}$ , and d $_{x^{2} - y^{2}}$ orbitals dominate the electronic states, and three bands cross $E_{F}$ to form one 3D Fermi surface sheet and two quasi-1D sheets. The electron DOS at $E_{F}$ is less than 1/3 of the experimental value, indicating an intermediate electron renormalization factor around $E_{F}$ . Despite of the relatively small atomic numbers, the antisymmetric spin-orbit coupling splitting is sizable ( $\approx$ 60 meV) on the 3D Fermi surface sheet as well as on one of the quasi-1D sheets. Finally, the imaginary part of bare electron susceptibility shows large peaks at $Γ$ , suggesting the existence of large ferromagnetic spin fluctuation in the compound.

Electronic structure of quasi-one-dimensional superconductor K $_{2}$ Cr $_{3}$ As $_{3}$ from first-principles calculations

Abstract

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Cited by in corpus (60)

Electronic structure of quasi-one-dimensional superconductor K2​Cr3​As3​ from first-principles calculations

Abstract

References in corpus (7)

Cited by in corpus (60)

Electronic structure of quasi-one-dimensional superconductor K $_{2}$ Cr $_{3}$ As $_{3}$ from first-principles calculations