[Wien] Callen versus Born charge

Laurence Marks laurence.marks at gmail.com
Fri Apr 2 21:13:19 CEST 2021


One of my students recently calculated the Callen & Born charges for
SrTiO3, finding that the Callen charge was almost independent of functional
(LDA, PBE, PBEsol, PBEsol+onsite) whereas the Born charge was. For
reference, the Bader charges are different.

I am perplexed by the invariance of the Callen charge -- any explanations?

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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