The ABINIT Users Mailing List ( CLOSED )

["Javad hashemifar" <jhashemifar@gmail.com>]

Dear Abinit users

I am a new user of abinit and interested to study the ferromagnetic
properties of CrAs in zincblend structure. As you may have heard about
it, a couple of years ago it was found that CrAs in semi stable
zincblend structure shows half metallic ferromagnetic properties.
As it is recommended for every pseudopotential calculation, at the
start of my study I am checking the reliability of the available
pseudopotentials by comparing the results of Abinit by a full
potential package (Wien2k).
Please find as an postscript attachment the result of my comparison
between the spin resolved DOS of CrAs in Abinit and Wien2k. As it is
clear in the figure, the obtained DOS by using the norm conserving
pseudopotentials (available in FHI homepage) is considerable different
to the DOS of Wien2k, specially in the down channel.
But we found that after applying core correction the DOS of Abinit
becomes much more similar to the DOS of Wien2k, however still there
are some nontrivial differences. The splitting of up and down valence
states in Wien2k is higher than Abinit. In order to remove this small
(but important) difference, I modified some parameters (increasing
number of kpoints, cutoff energy, and decreasing the core correction
radius), but these modifications have almost no effect on DOS (please
see the attached figure).
I would appreciate if any body explain me what is the source of
difference between DOS of Abinit and Wien2k.

Thanks in advance
Javad Hashemifar

--
======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik, Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
---------------------------------------------------------------------------

Attachment: dos-abinit.ps
Description: PostScript document