Band structure of tungsten oxide WO with ideal octahedra
arXiv:2102.01983 · doi:10.1134/S0021364021010057
Abstract
The band structure, density of states, and the Fermi surface of a tungsten oxide WO with idealized crystal structure (ideal octahedra WO 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 WO (Magnéli phase), which has 78 atoms in unit cell. We show that 5-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 a low-energy properties of the system.
4 pages, 4 figures