[Pw_forum] How simulate atoms of same element with different oxidation number in compounds?

[Nicola Marzari]

Indeed! At the very least, use DFT+U, and/or explore
hybrid functionals. DFT+U+V seems to be very promising,
but it's not in the code there.

				nicola



On 17/04/2017 15:36, Ary Junior wrote:
> Hi,
>
> Search for "constrained DFT" and you will find some documents that would
> be useful for you, like this one
>
> http://theossrv1.epfl.ch/Main/OxidationStates
>
> Ary Ferreira
>
> FAPESP postdoctoral fellow
> UFSCar - Brazil
>
> On Sun, Apr 16, 2017 at 1:06 PM, Máximo Ramírez <aquiles011 at gmail.com
> <mailto:aquiles011 at gmail.com>> wrote:
>
>     Dear,
>
>     I'm interested in simulate metal oxide that has two different
>     valence state (oxidation number) in the same compound.
>
>     For example:
>
>     Is well-known from experimental results that spinel compounds have
>     Mn ions with valence +3 and +4, LiMn3+Mn4+O4.
>
>     How can I simulate this behavior in QE?
>
>     And also, How can I post-process the two atoms like were different?
>
>     Thank in Advance!
>
>
>     <https://www.researchgate.net/publication/245108648_Factors_affecting_Li_mobility_in_spinel_LiMn_2O_4-A_first-principles_study_by_GGA_and_GGA_U_methods>
>     --
>     Sincerely,
>
>     Máximo Ramírez
>     Research Assistant
>     Nanotechnology Laboratory, INTEC
>     Santo Domingo, Dominican Republic
>
>
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project