On Thu, 19 Apr 2007, Yurko Natanzon wrote: | Dear Adam Gali, Andrei Postnikov, | thank you for explanation. Actually, I'm not interested in particular | numbers, but want to observe changes in ionic charges of atoms, | neighboring to dopant and the dependence of such changes on a dopant | concentration (comparabale to undoped system).
Dear Yurko: yes, this is (the only) reasonable approach - to look at trends throughout a row of otherwise similar systems. | Is it possible to do it with Mulliken analysis? Yes (as with any other method to evaluate these charges) | And how does the charge depend on the basis? If you ask about systematic observations - I don't know. My general impression is - the more complex the basis, the more weird the numbers. I can only add that, should you be interested in getting charges integrated over atomic spheres, I've written a simple tool for this, which you can download from http://www.home.uni-osnabrueck.de/apostnik/Software/grdint.f You run it as a standalone code, using the RHO calculated by Siesta. The basis shape then plays no role, and you can compare the numbers with results from other codes, which use integration over spheres. (Of course the numbers do depend on the sphere radii). Best regards, Andrei +-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] ------ http://www.home.uni-osnabrueck.de/apostnik/ --+
