Abstract
The generalized gradient approximation (GGA) often fails to correctly describe the electronic structure and thermochemistry of transition metal oxides and is commonly improved using an inexpensive correction term with a scaling parameter U. The authors tune U to reproduce experimental vanadium oxide redox energetics with a localized basis and a GGA functional. The value for U is found to be significantly lower than what is generally reported with plane-wave bases, with the uncorrected GGA results being already in reasonable agreement with experiments. This computational set-up is used to calculate interstitial and substitutional insertion energies of main group metals in vanadium pentoxide and interstitial doping is found to be thermodynamically favored.
Sign-in/Register to access full text options 
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.
