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• W4283740312 abstract "First-principles density functional theory calculations are performed to understand the electronic structure and interaction parameters for recently discovered superconducting Kagome metal CsV$_3$Sb$_5$. A systematic analysis of the tight-binding parameters based on maximally localized Wannier function method demonstrates that the out-of-plane Sb$^{rm out}$-$p$ orbital is a key element in complete description of the three Van Hove singularity structures known in this material at $M$ point near the Fermi level. Further, the correlation strengths are also largely determined by Sb$^{rm out}$-$p$ states. Based on constrained random phase approximation, we find that on-site and inter-site interaction parameter are both significantly affected by the screening effect of Sb$^{rm out}$-$p$ orbitals. As the role of this previously unnoticed orbital state can be tuned or controlled by out-of-plane lattice parameters, we examine the electronic structure and particularly the evolution of Van Hove singularity points as a function of strain and pressure, which can serve as useful knobs to control the material properties." @default.
• W4283740312 created "2022-07-02" @default.
• W4283740312 creator A5031143026 @default.
• W4283740312 creator A5043066579 @default.
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• W4283740312 creator A5075006631 @default.
• W4283740312 date "2022-06-30" @default.
• W4283740312 modified "2023-10-17" @default.
• W4283740312 title "Crucial role of out-of-plane Sb <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>p</mml:mi></mml:math> orbitals in Van Hove singularity formation and electronic correlations in the superconducting kagome metal <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:msub><mml:mi>CsV</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>Sb</mml:mi><mml:mn>5</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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• W4283740312 doi "https://doi.org/10.1103/physrevb.105.235145" @default.
• W4283740312 hasPublicationYear "2022" @default.
• W4283740312 type Work @default.
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• W4283740312 hasAuthorship W4283740312A5075006631 @default.

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