Primary Role of the Barely Occupied States in the Charge Density Wave Formation ofNbSe2

Abstract

NbSe2 is a prototypical charge-density-wave (CDW) material, whose mechanism remains mysterious so far. With angle resolved photoemission spectroscopy, we recovered the long-lost nesting condition over a large broken-honeycomb region in the Brillouin zone, which consists of six saddle band point regions with high density of states (DOS), and large regions away from Fermi surfaces with negligible DOS at the Fermi energy. We show that the major contributions to the CDW formation come from these barely occupied states rather than the saddle band points. Our findings not only resolve a long-standing puzzle, but also overthrow the conventional wisdom that CDW is dominated by regions with high DOS.