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Fermi Surface Nesting and the Origin of the Charge Density Wave in NbSe$_2$

M. D. Johannes·I. I. Mazin·C. A. Howells
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Abstract

We use highly accurate density functional calculations to study the band structure and Fermi surfaces of NbSe2. We calculate the real part of the non-interacting susceptibility, Re chi_0(q), which is the relevant quantity for a charge density wave (CDW) instability and the imaginary part, Im chi_0(q), which directly shows Fermi surface (FS) nesting. We show that there are very weak peaks in Re chi_0(q) near the CDW wave vector, but that no such peaks are visible in Im chi_0(q), definitively eliminating FS nesting as a factor in CDW formation. Because the peak in Re chi_0(q) is broad and shallow, it is unlikely to be the direct cause of the CDW instability. We briefly address the possibility that electron-electron interactions (local field effects) produce additional structure in the total (renormalized) susceptibility, and we discuss the role of electron-ion matrix elements.

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M. D. Johannes, I. I. Mazin, C. A. Howells. 2006-03-01. Fermi Surface Nesting and the Origin of the Charge Density Wave in NbSe$_2$. https://doi.org/10.1103/physrevb.73.205102

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