[CP2K:8779] Oxygen vacancies with different number of electrons

S Ling lingsa... at gmail.com
Tue Mar 7 12:54:58 UTC 2017


You can use the CHARGE keyword (
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#CHARGE ) to
change the total number of electrons in your system. Whether the electrons
will localise in the vacancy or delocalise over the whole cell is a
different thing, which may depend on the functional you use.


On 7 March 2017 at 12:33, 'Cristiana Passiu' via cp2k <cp... at googlegroups.com
> wrote:

> Hi all,
> I am a beginner user of CP2K and I would like to do a calculation
> comparing the energy of formation and the band gap of different types of
> oxygen vacancies in a ZrO2 crystal.
> The oxygen vacancies differ in the number of electrons. For example, an F
> center has no charge, so it is obtained by simply removing an oxygen in the
> crystal. An F+ center is obtained by removing one oxygen and one electron;
> an F- center is obtained by adding one electron to the F center.
> How can I model the situations where there are more or less electrons with
> respect to the neutral condition?
> Many thanks,
> Cristiana
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