[Pw_forum] Color centers and charge states

[Giuseppe Mattioli]

Dear Chris
Let me also add that you must find a correct and cost-effective  
balance between a good description of point-defect properties (defects  
and dopants are usually responsible for color) and of the overall DOS  
(absorption transitions often involve the quantitative promotion of  
localized electrons to DOS maxima rather then to band extrema). There  
is a nice and very friendly review written by Cristiana Di Valentin  
and Gianfranco Pacchioni,

Acc. Chem. Res. 2014, 47, 3233

which suggests the usage of EXX functionals and (where suitable) the  
implementation of the "post calculation" machinery of transition  
levels to estimate the optical an thermodynamical positions of  
defect/dopant levels within the semiconductor/insulator band gap.
HTH
Giuseppe


Quoting Christoph Wolf <wolf.christoph at qns.science>:

> Dear Nicola,
>
> thank you for your comment, this was very helpful to get me started!
>
> Best,
> Chris
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>