Energy bands and Fermi surfaces of quasi-one-dimensional transition metal chalcogenides Nb3X4

摘要: Abstract A first-principles self-consistent non-relativistic calculation of the energy-band structures quasi-one-dimensional transition metal chalcogenides Nb 3 S 4 , Se and Te has been performed by using numerical-basis-set LCAO method. The obtained Fermi surfaces these three consist warped or undulating plane-like sheets. Owing to interchain interactions, however, there exist closed orbits on surfaces. mechanism electron-electron Umklapp scattering processes associated with calculated is proposed as an origin unusual T form temperature dependence electrical resistivity .