[Pw_forum] MnPd Bulk

Eyvaz Isaev eyvaz_isaev at yahoo.com
Tue Dec 2 19:48:10 CET 2008


Mn and Pd are quite interesting metals. You can find a magnetic moment on Pd atoms depending on its local environment and slightly larger lattice parameters. 
This has a sense as you used GGA (PBE) base pseudopotentials which tend to give larger lattice parameter 
inducing magnetism for Pd atoms, at least. You can carry out calculations with LDA-based PsPs.
Try also usin the same lattice parameters as in the paper you cited.

Hope this helps.


Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

--- On Tue, 12/2/08, Salvador Meza Aguilar <smeza at uas.uasnet.mx> wrote:

> From: Salvador Meza Aguilar <smeza at uas.uasnet.mx>
> Subject: [Pw_forum] MnPd Bulk
> To: pw_forum at pwscf.org, "DEMANGEAT Claude" <demangea at fresnel.u-strasbg.fr>, "Bernard M'Passi Mabiala" <mpassi_b at yahoo.com>
> Date: Tuesday, December 2, 2008, 9:17 PM
> I'm investigating the magnetic properties of MnPd
> ordered alloys
> on Co(001) and Co(111) fcc, using PWscf version 3.2
> I have some questions about the obtained results.
> I try to find the values reported in the following paper:
> Journal of Alloys and Compounds 415, 31-37 (2006), in the
> table IV,
> the values for magnetic moments for Mn and Pd atoms in each
> magnetic configuration. I found dead magnetic moments for
> each
> magnetic configuration. I have several results with MnPd on
> Co substrate; with
> non zero magnetic moments for Mn and Pd atoms.
> Which is the problem? I attach the input files.
> --
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> Dr. Salvador MEZA AGUILAR
> Escuela de Ciencias Fisico-Matematicas
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