Abstract:The atomic and electronic structure of CeO2 doped with Tb has been calculated from first principles with inclusion of strong correlation effects on the basis of Hubbard model (GGA+U). The two values of Hubbard U-parameter were applied separately on Ce and Tb ions, in order to treat correctly two oxidation states of Tb (3+ and 4+). Crystal structure distortion is also discussed for Tb3+ ions in ceria without oxygen vacancies. The corresponding total energy difference between the 3+ and 4+ states is very small a… Show more
Sodium Super Ionic Conductor (NASICON) structured NaxTi2(PO4)3 phosphate framework compounds represent a very attractive class of materials for their use as Na-ion battery electrodes.
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