3 years ago

Structural and Electronic Features of Nb-Doped SrCoO3: Insight from First-Principles Calculations

Structural and Electronic Features of Nb-Doped SrCoO3: Insight from First-Principles Calculations
Chuying Ouyang, Bo Xu, Kevin Huang, Xueling Lei
The present work reports a systematic investigation into the structural and electronic features of tetragonal and cubic structured undoped and Nb-doped SrCoO3 using first-principles calculations. The results suggest that the tetragonal structure is more stable than the cubic structure as a result of the Jahn–Teller distortion effect. In the Nb-Doped SrCoO3 system, the structural analysis reveals a gradual tetragonal-to-cubic transition with Nb-doping. Nb-ions show no occupational preference over Co-sites in the SrCoO3 host structure. Co-ions become more easily reduced by Nb-doping due to the filling of excess electrons from Nb-ions into Co-3d orbitals, thus decreasing the magnetic moment of Co-ions. Furthermore, the rich electronic states at the Fermi level in Nb-doped SrCoO3 enable a high electronic conductivity, making the material suitable for a solid oxide fuel cell cathode material.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b08852

DOI: 10.1021/acs.jpcc.7b08852

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