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Fermi-surface nesting and the origin of the charge-density wave in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Nb</mml:mi><mml:msub><mml:mi mathvariant="normal">Se</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
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) …