The ABINIT Users Mailing List ( CLOSED )

[dr.horsfield@physics.org]

Dear Mike,

> I find a simple but effective method to acquire effective masses of
> semiconductors/insulators from ABINIT package. The mechanism is as
> follows: first, I do a band structure calculation of ground state
> calculation; second, I directly extract the eigenvalues from ABINIT
> output files; at last, use polynomial of degree two curve fitting to
> find three diagonal components(as we know, the off-diagonal components
> will be zero if we properly choose the axes directions).

For my thesis (many years ago) I did something similar with the Corning
Code (Abinit's precursor). I found the results were sensitive to the
fitting polynomial. Have you tried anything other than a quadratic?

Cheers,

Andrew

           *--------------------------------------------------*
            Andrew Horsfield          dr.horsfield@physics.org
                  Department of Physics and Astronomy,
                       University College London,
              Gower Street, London WC1E 6BT, United Kingdom
            Phone:+44-(0)20-7679-3500  FAX:+44-(0)20-7679-1360
           *--------------------------------------------------*