[Pw_forum] MnPd Bulk

[Derek Stewart]

Hi Salvador, 

I agree with Eyvaz that you need to be very careful about the 
pseudopotential you choose for palladium. 

I did some calculations examing potential magnetism in palladium nanowires.  
For some pseudopotentials, they predict that the standard non-magnetic fcc 
crystal should have a magnetic ground state.  Some other groups have also 
observed this problem using other techniques (localized orbitals, Siesta I 
believe). 

If you are interested in more details on the pseudopotentials, see the 
article "Magnetism in coaxial palladium nanowires", J. Appl. Phys. 101, 
09D503 (2007)  http://dx.doi.org/10.1063/1.2672303 

Best regards, 

Derek 

 

Eyvaz Isaev writes: 

> Hi, 
> 
> 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. 
> 
> Bests,
> Eyvaz. 
> 
> -------------------------------------------------------------------
> 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. 
>> 
>> 
>> --
>> -----------------------------------------------------------------
>> Dr. Salvador MEZA AGUILAR
>> Escuela de Ciencias Fisico-Matematicas
>> Universidad Autonoma de Sinaloa
>> Av. de las Americas y Blvd. Universitarios
>> Ciudad Universitaria
>> 80010 Culiacan Sinaloa
>> Mexico
>> Tel./Fax +52 6677 15 64 12 ext 114
>> Tel./Fax +52 6677 16 11 54 ext 114
>> e-mail: smeza at uas.uasnet.mx
>> ----------------------------------------------------------------- 
>> 
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> 
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################################
Derek Stewart, Ph. D.
Scientific Computation Associate
http://www.people.cornell.edu/pages/das248/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856