Re^3:Sites and atomic positions (in English)

Posted on : March 08, 2008 (Sat) 20:14:05

by Haris

Thank you for your explanation.
For wurtzite structure, what coordinates should I put for the vacancies?
Thank you.

I am sorry for double posting

>In order to get a better agreement with experiments concerning
>band gaps, introducing the vacancy site is preferable.
>zincblende lattice has a fcc Bravai lattice containing two atoms
>per unit cell. If we add two additional vacancy sites, it has 4
>atoms per unit cell.
>
>For wurtzite structures, you may either with or without vacancy
>sites. Introducing the extra vacances may give better results.
>
>