A tight-binding calculation of the energy bands of VO has been performed for several different atomic configurations using all the valence and core orbitals from vanadium and oxygen as bases. All tight-binding integrals are accurately evaluated and all sums carried to convergence. Energy bands are found to be sensitive to the particular core states included and to the degree of ionicity assumed. Results for the band structure indicate that $d$ bands are about 7 eV wide, lying below the vanadium $4s$ band, so that conductivity in VO is attributed primarily to $d$ electrons. The Fermi energy falls in the $d$ bands at a large peak in the density of states.

• Received 23 January 1970

DOI:https://doi.org/10.1103/PhysRevB.2.472