12 research outputs found
Ab initio probing of the electronic band structure and Fermi surface of fluorine-doped WO3 as a novel low-TC superconductor
First-principles calculations were performed to investigate the electronic
structure and the Fermi surface of the newly discovered low-temperature
superconductor: fluorine-doped WO3. We find that F doping provides the
transition of the insulating tungsten trioxide into a metallic-like phase
WO3-xFx, where the near-Fermi states are formed mainly from W 5d with admixture
of O 2p orbitals. The cooperative effect of fluorine additives in WO3 consists
in change of electronic concentration as well as the lattice constant. At
probing their influence on the near-Fermi states separately, the dominant role
of the electronic factor for the transition of tungsten oxyfluoride into
superconducting state was established. The volume of the Fermi surface
gradually increases with the increase of the doping. In the sequence WO3
\rightarrow WO2.5F0.5 the effective atomic charges of W and O ions decrease,
but much less, than it is predicted within the idealized ionic model - owing to
presence of the covalent interactions W-O and W-F.Comment: 8 pages, 4 figure
Adsorption of simple molecules on metal oxides by ab initio calculations: application to the detection of gase
International audienc
Correlation between rf-sputtering parameters and WO3 sensor response towards ozone
International audienc