Fermi-surface nesting and the origin of the charge-density wave inNbSe2

By C. Howells, Michael Johannes, I. Mazin. 2005

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We use highly accurate density functional calculations to study the band structure and Fermi surfaces of $\mathrm{Nb}{\mathrm{Se}}_{2}$. We calculate the real part of the noninteracting susceptibility, $\mathrm{Re}{\ensuremath{\chi}}_{0}(\mathbf{q})$, which is the relevant quantity for a charge density wave (CDW) instability and the imaginary part, $\mathrm{Im}{\ensuremath{\chi}}_{0}(\mathbf{q})$, which directly shows Fermi surface (FS) nesting. We show that there are very weak peaks in $\mathrm{Re}{\ensuremath{\chi}}_{0}(\mathbf{q})$ near the CDW wave vector, but that no such peaks are visible in $\mathrm{Im}{\ensuremath{\chi}}_{0}(\mathbf{q})$, definitively eliminating FS nesting as a factor in CDW formation. Because the peak in $\mathrm{Re}{\ensuremath{\chi}}_{0}(\mathbf{q})$ 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.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Electronic, Optical and Magnetic Materials

View Paper: https://www.semanticscholar.org/paper/33d8216c4acef716664a9e97549fe2433cab086d

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