[Wien] question on optical property calculation
shaymlal dayananda
kcsdayananda at yahoo.com
Wed Sep 20 06:55:11 CEST 2017
Dear Wien2k users
I am little bit confused with the definition of the calculated optical property components. For instant, Im_epsilon_xx; what is the correct definition of this?
Is this the "IM_epsilon along x-direction when the external electric field is parallel to x-direction?"
Further, if I have added spin orbital coupling along [010] direction, does that definition to the Im_epsilon_xx change?
I have another question regarding the SCISSOR_OPERATOR. When I think, this is used to match the band gaps when we have a smaller theoretical value than the experimental one. If anyone have some idea, please let me know whether it is a must for any semiconductor (metal oxide)?
For my case my calculated band gap is greater than the experimental one. Is there a way to get this matched to the experimental one ?
I am very much grateful for your help on the success of my project.
Thank you in advanceChami
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