[Pw_forum] Polarization of (101) SiO2 slab

Andrey Chibisov andreichibisov at yandex.ru
Thu Apr 20 06:30:07 CEST 2017


Dear Colleagues,
I want to calculate the dielectric properties of the SiO2 surface. I used the PW / example10. However, for the SiO2 ((101) surface of Betta-cristobalite), the static dielectric constant is 0.95. Which is very strange. What volume is taken in the calculation of the dielectric constant? The cell volume or the volume of a slab structure?

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Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en



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