Abstract
We estimate the Hubbard parameters for density-functional-theory (DFT)+U calculations of ZrO2, HfO2, TiO2, and NiO based on calibrating the electronic structure obtained from hybrid functional methods. The electronic density of states is used to assess the parameters and the values thus derived are employed for the full electron and phonon dispersion comparisons. The resulting values account for experimental band gaps and electron correlations that are computationally much less demanding to treat within the simpler DFT+U framework than with the typically more accurate yet expensive hybrid functional methods. Limitations of +U scheme is indicated towards describing TiO2 and HfO2 phase-stability.
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.
