Oxygen vacancies with different number of electrons
uido... at libero.it
Tue Mar 7 12:33:19 UTC 2017
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?
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