Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
