Issue 15, 2024

Chemical effect on the Van Hove singularity in superconducting kagome metal AV3Sb5 (A = K, Rb, and Cs)

Abstract

To understand the alkali-metal-dependent material properties of recently discovered AV3Sb5 (A = K, Rb, and Cs), we conducted a detailed electronic structure analysis based on first-principles density functional theory calculations. Contrary to the case of A = K and Rb, the energetic positions of the low-lying Van Hove singularities are reversed in CsV3Sb5, and the characteristic higher-order Van Hove point gets closer to the Fermi level. We found that this notable difference can be attributed to the chemical effect, apart from structural differences. Due to their different orbital compositions, Van Hove points show qualitatively different responses to the structure changes. A previously unnoticed highest lying point can be lowered, locating close to or even below the other ones in response to a reasonable range of bi- and uni-axial strain. Our results can be useful in better understanding the material-dependent features reported in this family and in realizing experimental control of exotic quantum phases.

Graphical abstract: Chemical effect on the Van Hove singularity in superconducting kagome metal AV3Sb5 (A = K, Rb, and Cs)

Supplementary files

Article information

Article type
Paper
Submitted
04 Feb 2024
Accepted
18 Mar 2024
First published
22 Mar 2024
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2024,26, 11715-11721

Chemical effect on the Van Hove singularity in superconducting kagome metal AV3Sb5 (A = K, Rb, and Cs)

S. Sim, M. Y. Jeong, H. Lee, D. H. D. Lee and M. J. Han, Phys. Chem. Chem. Phys., 2024, 26, 11715 DOI: 10.1039/D4CP00517A

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