Of course the average of epsilon.
Am 08.09.2015 um 21:54 schrieb Marzieh Gh:
Dear Prof.Blaha& Tran
I have calculated static dielectic functions by YS-PBE0 approximation
according your paper( J. Phys.: Condens. Matter 25 (2013) 435503 (8pp))
, But static dielectic functions in my case (KTiOPO4) have different
values in 3 directions(εxx≈εyy ≠ εzz).
How do calculate α(opt)? which ε insert in formula(αopt= 0.147+ 0.634/ε*)?
Please help me
Best Regards,
--
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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