Exhaustive Study of Electrical Conductivity in the MNb2−x
TixO6–0.5x
(M = Mg, Ca, Zn; x = 0, 0.1, 0.2) Columbites
Yelizaveta A. Morkhova,
Mariia S. Koroleva,
Anastasia V. Egorova
et al.
Abstract:The CaNb2O6 and ZnNb2O6 columbites (Sp.gr. Pbcn) were studied as oxygen ion conductors both theoretically and experimentally. A theoretical approach included geometrical-topological analysis, bond valence site energy (BVSE) and density functional theory (DFT) calculations. The BVSE approach showed the possibility of pure oxygen ions diffusion with migration energies less than 0.45 eV in both compounds. However, DFT calculations indicated the possibility of diffusion of both anions and cations. The single-phase… Show more
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