Band Structure of Tungsten Oxide W20O58 with Ideal Octahedra

Korshunov, M. M.; Nekrasov, I. A.; Pavlov, N. S.; Slobodchikov, A. A. DOI Letters

The band structure, density of states, and the Fermi surface of a tungsten oxide WO2.9 with idealized crystal structure (ideal octahedra WO6 creating a “square lattice”) is obtained within the density functional theory in the generalized gradient approximation. Because of the oxygen vacancies ordering this system is equivalent to the compound W20O58 (Magnéli phase), which has 78 atoms in unit cell. We show that 5d-orbitals of tungsten atoms located immediately around the voids in the zigzag chains of edge-sharing octahedra give the dominant contribution near the Fermi level. These particular tungsten atoms are responsible of low-energy properties of the system.