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 >> ----------------------------------------------------------------- >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ################################ 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
