2005/10/31 by M. D. Johannes, I. I. Mazin, C. A. Howells +1 · 2 citations
Engineering · Materials Science · Physics and Astronomy · #Charge (physics) #Charge density #Charge density wave #Condensed matter physics #Electron #Fermi surface #Instability #Ion #Materials science #Molecular Junctions and Nanostructures #Nesting (process) #Organic and Molecular Conductors Research #Physics #Quantum and electron transport phenomena #Quantum mechanics #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.73.205102
Replacement of Table II values, minor changes to text
arxiv created 2006/03/01 · openalex publication_date 2006/05/02 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We use highly accurate density functional calculations to study the band structure and Fermi surfaces of . We calculate the real part of the noninteracting susceptibility, , which is the relevant quantity for a charge density wave (CDW) instability and the imaginary part, , which directly shows Fermi surface (FS) nesting. We show that there are very weak peaks in near the CDW wave vector, but that no such peaks are visible in , definitively eliminating FS nesting as a factor in CDW formation. Because the peak in 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.