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.
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ACKNOWLEDGMENTS
We are grateful to S.G. Ovchinnikov and M.V. Sadovskii for useful discussions. The computations were performed at the URAN supercomputer, Institute of Mathematics and Mechanics, Ural Branch, Russian Academy of Sciences.
Funding
This work was supported by the Russian Foundation for Basic Research, the Government of Krasnoyarsk Territory, and Krasnoyarsk Regional Fund of Science (project no. 19-42-240007 “Electronic Correlation Effects and Multiorbital Physics in Iron-Based Materials and Cuprates,” M.M.K.), by the Russian Foundation for Basic Research (project nos. 18-02-00281 and 20-02-00011, I.A.N., N.S.P., A.A.S.), and by the of the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (project no. MK-1683.2019.2, N.S.P. and A.A.S.).
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Korshunov, M.M., Nekrasov, I.A., Pavlov, N.S. et al. Band Structure of Tungsten Oxide W20O58 with Ideal Octahedra. Jetp Lett. 113, 57–60 (2021). https://doi.org/10.1134/S0021364021010057
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DOI: https://doi.org/10.1134/S0021364021010057