New publication in J. Chem. Physics on calculating oxide properties with DFT+U

Posted April 08, 2015 at 11:18 AM | categories: publication, news | tags:

In this paper we demonstrate a novel method to use linear response DFT+U in a thermodynamic cycle to more accurately calculate metal oxide properties such as band gaps and reaction energies. This was a collaborative paper with ExxonMobil. Congratulations Zhongnan! 

@article{xu-2015-accur-u,
  author =       "Xu, Zhongnan and Joshi, Yogesh V. and Raman, Sumathy and
                  Kitchin, John R.",
  title =        {Accurate Electronic and Chemical Properties of 3d Transition
                  Metal Oxides Using a Calculated Linear Response U and a DFT +
                  U(V) Method},
  journal =      "The Journal of Chemical Physics",
  volume =       142,
  number =       14,
  pages =        144701,
  year =         2015,
  doi =          {10.1063/1.4916823},
  url =
                  "http://scitation.aip.org/content/aip/journal/jcp/142/14/10.1063/1.4916823",
  eid =          144701,
}

Copyright (C) 2015 by John Kitchin. See the License for information about copying.

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