Re: [Wien] Position of Atoms in AFM calculation.
Dear Murugan I'm also working on the antiferromagnetic calculation and for the materials that have high symmetry like cubic systems, we do not need to use supercell function to do that like the examples of Cr and NiO. The antiferromagnetic structure of your material is linked below: Good luck -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie DyPdBi-afm.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Position of Atoms in AFM calculation.
It seems that this is simply a structure in space group P1 (1) but why not using a structure with higher symmetry for an afm calculation ? As I told already before, the symmetry will depend on for what type of AFM order you like to calculate. Some time ago, Pablo gave already a struct file in a different symmetry (not the original ICSD structure), I assume it was AFM I (tetragonal Space group P -4m2 (115)) For an initial fcc lattice, as the Heusler compounds adopt, I guess that a AFM II set-up in space group R 3m (160) trigonal, might also be realistic. The number of symmetry operations (6) in the trigonal case is not much less compared to the tetragonal variant (8), Because of the Nd you may wish to use LDA+U as well as spin-orbit interaction, and the latter may also change the symmetry depending on the choice of the quantisation axis. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abed Reg [jazai...@gmail.com] Gesendet: Mittwoch, 6. Mai 2015 15:47 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Position of Atoms in AFM calculation. Dear Murugan I'm also working on the antiferromagnetic calculation and for the materials that have high symmetry like cubic systems, we do not need to use supercell function to do that like the examples of Cr and NiO. The antiferromagnetic structure of your material is linked below: Good luck -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Position of Atoms in AFM calculation.
-- Origin message -- From：Víctor_Lua~na Cabal vic...@fluor.quimica.uniovi.es To：A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject：Re: [Wien] Position of Atoms in AFM calculation. Date：2015-05-01 22:16:44On Fri, May 01, 2015 at 06:08:28PM +0530, Murugan Sundareswari wrote: Thanks a lot.its is not frustating, but it is confusing, each one of you have given different answer.it will take time for me to do calculation.i will definetly come back with some more doubts please help me like this thanks all Pablo, 1) Lev Kantorovich (or Kantorovitch) from King's College London has a long tradition working on contact microscopies from a theoretical point of view. 2) His webpage is https://www.kcl.ac.uk/nms/depts/physics/people/academicstaff/kantorovich.aspx 3) Some of the codes useful for your purpose can be found on http://www.mth.kcl.ac.uk/~lev/codes/index.html Good international labor day,___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Position of Atoms in AFM calculation.
On Fri, May 01, 2015 at 06:08:28PM +0530, Murugan Sundareswari wrote: Thanks a lot.its is not frustating, but it is confusing, each one of you have given different answer.it will take time for me to do calculation.i will definetly come back with some more doubts please help me like this thanks all Pablo, 1) Lev Kantorovich (or Kantorovitch) from King's College London has a long tradition working on contact microscopies from a theoretical point of view. 2) His webpage is https://www.kcl.ac.uk/nms/depts/physics/people/academicstaff/kantorovich.aspx 3) Some of the codes useful for your purpose can be found on http://www.mth.kcl.ac.uk/~lev/codes/index.html Good international labor day, Dr. Víctor Luaña -- . .Research is to see what everybody else has seen, and to / `' \ think what nobody else has thought-- Albert Szent-Gyorgi /(o)(o)\ /`. \/ .'\ Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==+= ! Dr.Víctor Luaña, in silico chemist prof. ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: vic...@fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! ++ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Position of Atoms in AFM calculation.
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Ciao Gerhard ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Position of Atoms in AFM calculation.
Here I am sending the structure from the ICSD (Find it) *.struct-orig with F symmetry After using supercell and you get a P symmetry, then you differentiate two Dy as Dy1 and two as Dy2; *.struct-P with sgroup it will change to tetragonal; *.struct this structure crystallographically speaking is B, but since the two Dy have different spin orientations then magnetically speaking it is P. If I am not wrong then you can go from Dy1 to Dy2 by shifting by 1/2,1/2,1/2 as with Cr. The only difference is that in in Cr you have a cubic cell. The other possibility is to expand in the 1,1,1 direction, but there you have the problem that 1,1,1 planes are 3 instead of two and this process is more complicated. By the way, if Víctor Luaña Cabal sends you a letter from polonium do not open it, it may be radiactive!!! Sorry, it is a joke. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Víctor Luaña Cabal vic...@fluor.quimica.uniovi.es Enviado: viernes, 1 de mayo de 2015 09:16 a. m. Para: A Mailing list for WIEN2k users Cc: Victor Luaña Asunto: Re: [Wien] Position of Atoms in AFM calculation. On Fri, May 01, 2015 at 06:08:28PM +0530, Murugan Sundareswari wrote: Thanks a lot.its is not frustating, but it is confusing, each one of you have given different answer.it will take time for me to do calculation.i will definetly come back with some more doubts please help me like this thanks all Pablo, 1) Lev Kantorovich (or Kantorovitch) from King's College London has a long tradition working on contact microscopies from a theoretical point of view. 2) His webpage is https://www.kcl.ac.uk/nms/depts/physics/people/academicstaff/kantorovich.aspx 3) Some of the codes useful for your purpose can be found on http://www.mth.kcl.ac.uk/~lev/codes/index.html Good international labor day, Dr. Víctor Luaña -- . .Research is to see what everybody else has seen, and to / `' \ think what nobody else has thought-- Albert Szent-Gyorgi /(o)(o)\ /`. \/ .'\ Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==+= ! Dr.Víctor Luaña, in silico chemist prof. ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: vic...@fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! ++ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html DyPdBi.struct-orig Description: DyPdBi.struct-orig DyPdBi.struct-P Description: DyPdBi.struct-P DyPdBi.struct Description: DyPdBi.struct ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Position of Atoms in AFM calculation.
Dear Pablo you are wrong Below you find that Murugan uses for the AFM set up Dy 1 (000) and Dy2 (0.5,0.5,0.5 ) Pd(0.25,0.25,0.25) Bi (0.75,0.75,0.75) . put it in space group 216 and use XCrysden to see the result, it is NOT DyPdSb try what happens if you don't name Dy 1 and 2 but leave it open in the structure generator I think the symmetry will be changed to F m-3m (225) instead of F -43m (216). For an so called half-Heusler structure you will find different types of AFM order that are described in different space groups (or say better that result in diferent symmetries) fort example if Nd is the atom where the magnetic moments couple antiferromagnetically than you may have AFM-I == P -4m2 (113) AFM-II == R 3m (160) AFM-III == I -42d (122) Now, before asking what is the correct structure, one needs to think about what one likes to do. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Donnerstag, 30. April 2015 17:31 An: A Mailing list for WIEN2k users Cc: gtavizon Betreff: Re: [Wien] Position of Atoms in AFM calculation. Gerhard, No, Murugan is right, it is DyPdBi Although I found in the structure base find it a=b=c=6.643 Dy: 0,0,0 Pd: 3/4,3/4,3/4 Bi: 1/2,1/2,1/2 and Murugan has 1/4,1/4,1/4 In terms of frustration this difference does not make a difference, since Bi is magnetically neutral. Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Fecher, Gerhard fec...@uni-mainz.de Enviado: jueves, 30 de abril de 2015 10:05 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Position of Atoms in AFM calculation. No. its wrong now you have Dy2PdBi instead of DyPdBi you need to make a suitable supercell, or use a P instead of a F cell and distinguish the Dy atoms in a suitable way such that you can set spins of opposite direction you also will need LDA+U, otherwise the Nd 4f states will appear at the Fermi energy A description of different types of AFM order in Heusler compounds are given in the Landolt Börnstein (I don't remember the issue) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Murugan Sundareswari [sundare65w...@gmail.com] Gesendet: Donnerstag, 30. April 2015 15:42 An: A Mailing list for WIEN2k users Betreff: [Wien] Position of Atoms in AFM calculation. Dear wien 2k users I am working on the compound DyPdBi. this compound is anti ferromagnetic upto 3.5K(experimental report). crystal structure is MgAgAs (216) .Dy (0,0,0), Pd (0.75,0.75,0.75) and Bi(0.25,0.25,0.25) I performed PBEsol calculation for above mentioned positions without considering AFM. I plotted band and DOS. Now i want to do AFM calculation again. I followed the steps given ,before trying with new compound i did for Cr, NiO. In my structure file for AFM calculation the position of each compound is as follows Dy 1 (000) and Dy2 (0.5,0.5,0.5 ) Pd(0.25,0.25,0.25) Bi (0.75,0.75,0.75) . Am i correct . i am not sure of the positions. some one please confirm or correct me. Thanks in advance. 9 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Position of Atoms in AFM calculation.
Dear Gerhard, Sorry for my rudeness, I did not want to offend you. What I see in the ICSD is that there is only DyPdBi reported (see below), and it is Dysprosium Palladium Bismuthide (1/1/1) There there is only one Dy in this structure, so we are talking about two different compounds. My apologies again and thanks for your reply about Hubbard U, I will look into it later. Saludos Pablo -- *data for ICSD #616637 Coll Code 616637 Rec Date 2012/02/01 Chem Name Dysprosium Palladium Bismuthide (1/1/1) Structured Dy Pd Bi Sum Bi1 Dy1 Pd1 ANX NOP D(calc) 10.83 Title Mg Ag As - type phases in the ternary systems of rare earths with palladium and bismuth Author(s) Marazza, R.;Rossi, D.;Ferro, R. Reference Gazzetta Chimica Italiana (1980), 110, 357 Unit Cell 6.643(2) 6.643(2) 6.643(2) 90.0 90.0 90.0 Vol 293.15 Z 4 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF12 Wyckoff c b a Red CellF 4.697 4.697 4.697 60 60 60 73.288 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 CommentsAtom positions estimated by editor, not refined Cell and Type only determined by the author(s). Coordinates estimated by the editor in analogy to isotypic compounds. Metals formula record: Bi Dy Pd (z = 4) F4-3M Metals structure type Ag As Mg Structure type : AlLiSi X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Bi 1 +04 a 0 0 0 1. 0 Dy 1 +04 b 0.5 0.5 0.51. 0 Pd 1 +04 c 0.250.250.25 1. 0 Std. Notes Transformation Method: Tidy Multiple transformations possible, first one selected Std. Cell 6.643 6.643 6.643 90 90 90 Std. Vol. 293.15 Std. Z 4 Std. SG F4-3M Std. Atom Atom # OX SITE x y z SOF Bi 1 +04 a 0 0 0 1. Dy 1 +04 b .5 .5 .5 1. Pd 1 +04 c .25 .25 .251. *end forICSD #616637 De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Fecher, Gerhard fec...@uni-mainz.de Enviado: viernes, 1 de mayo de 2015 12:50 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Position of Atoms in AFM calculation. DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Ciao Gerhard ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Position of Atoms in AFM calculation.
Thanks a lot.its is not frustating, but it is confusing, each one of you have given different answer.it will take time for me to do calculation.i will definetly come back with some more doubts please help me like this thanks all On Apr 30, 2015 9:01 PM, delamora delam...@unam.mx wrote: Gerhard, No, Murugan is right, it is DyPdBi Although I found in the structure base find it a=b=c=6.643 Dy: 0,0,0 Pd: 3/4,3/4,3/4 Bi: 1/2,1/2,1/2 and Murugan has 1/4,1/4,1/4 In terms of frustration this difference does not make a difference, since Bi is magnetically neutral. Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Fecher, Gerhard fec...@uni-mainz.de Enviado: jueves, 30 de abril de 2015 10:05 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Position of Atoms in AFM calculation. No. its wrong now you have Dy2PdBi instead of DyPdBi you need to make a suitable supercell, or use a P instead of a F cell and distinguish the Dy atoms in a suitable way such that you can set spins of opposite direction you also will need LDA+U, otherwise the Nd 4f states will appear at the Fermi energy A description of different types of AFM order in Heusler compounds are given in the Landolt Börnstein (I don't remember the issue) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [ wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Murugan Sundareswari [sundare65w...@gmail.com] Gesendet: Donnerstag, 30. April 2015 15:42 An: A Mailing list for WIEN2k users Betreff: [Wien] Position of Atoms in AFM calculation. Dear wien 2k users I am working on the compound DyPdBi. this compound is anti ferromagnetic upto 3.5K(experimental report). crystal structure is MgAgAs (216) .Dy (0,0,0), Pd (0.75,0.75,0.75) and Bi(0.25,0.25,0.25) I performed PBEsol calculation for above mentioned positions without considering AFM. I plotted band and DOS. Now i want to do AFM calculation again. I followed the steps given ,before trying with new compound i did for Cr, NiO. In my structure file for AFM calculation the position of each compound is as follows Dy 1 (000) and Dy2 (0.5,0.5,0.5 ) Pd(0.25,0.25,0.25) Bi (0.75,0.75,0.75) . Am i correct . i am not sure of the positions. some one please confirm or correct me. Thanks in advance. 9 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Position of Atoms in AFM calculation.
No. its wrong now you have Dy2PdBi instead of DyPdBi you need to make a suitable supercell, or use a P instead of a F cell and distinguish the Dy atoms in a suitable way such that you can set spins of opposite direction you also will need LDA+U, otherwise the Nd 4f states will appear at the Fermi energy A description of different types of AFM order in Heusler compounds are given in the Landolt Börnstein (I don't remember the issue) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Murugan Sundareswari [sundare65w...@gmail.com] Gesendet: Donnerstag, 30. April 2015 15:42 An: A Mailing list for WIEN2k users Betreff: [Wien] Position of Atoms in AFM calculation. Dear wien 2k users I am working on the compound DyPdBi. this compound is anti ferromagnetic upto 3.5K(experimental report). crystal structure is MgAgAs (216) .Dy (0,0,0), Pd (0.75,0.75,0.75) and Bi(0.25,0.25,0.25) I performed PBEsol calculation for above mentioned positions without considering AFM. I plotted band and DOS. Now i want to do AFM calculation again. I followed the steps given ,before trying with new compound i did for Cr, NiO. In my structure file for AFM calculation the position of each compound is as follows Dy 1 (000) and Dy2 (0.5,0.5,0.5 ) Pd(0.25,0.25,0.25) Bi (0.75,0.75,0.75) . Am i correct . i am not sure of the positions. some one please confirm or correct me. Thanks in advance. 9 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Position of Atoms in AFM calculation.
Gerhard, No, Murugan is right, it is DyPdBi Although I found in the structure base find it a=b=c=6.643 Dy: 0,0,0 Pd: 3/4,3/4,3/4 Bi: 1/2,1/2,1/2 and Murugan has 1/4,1/4,1/4 In terms of frustration this difference does not make a difference, since Bi is magnetically neutral. Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Fecher, Gerhard fec...@uni-mainz.de Enviado: jueves, 30 de abril de 2015 10:05 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Position of Atoms in AFM calculation. No. its wrong now you have Dy2PdBi instead of DyPdBi you need to make a suitable supercell, or use a P instead of a F cell and distinguish the Dy atoms in a suitable way such that you can set spins of opposite direction you also will need LDA+U, otherwise the Nd 4f states will appear at the Fermi energy A description of different types of AFM order in Heusler compounds are given in the Landolt Börnstein (I don't remember the issue) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Murugan Sundareswari [sundare65w...@gmail.com] Gesendet: Donnerstag, 30. April 2015 15:42 An: A Mailing list for WIEN2k users Betreff: [Wien] Position of Atoms in AFM calculation. Dear wien 2k users I am working on the compound DyPdBi. this compound is anti ferromagnetic upto 3.5K(experimental report). crystal structure is MgAgAs (216) .Dy (0,0,0), Pd (0.75,0.75,0.75) and Bi(0.25,0.25,0.25) I performed PBEsol calculation for above mentioned positions without considering AFM. I plotted band and DOS. Now i want to do AFM calculation again. I followed the steps given ,before trying with new compound i did for Cr, NiO. In my structure file for AFM calculation the position of each compound is as follows Dy 1 (000) and Dy2 (0.5,0.5,0.5 ) Pd(0.25,0.25,0.25) Bi (0.75,0.75,0.75) . Am i correct . i am not sure of the positions. some one please confirm or correct me. Thanks in advance. 9 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Position of Atoms in AFM calculation.
Dear Murugan, The Cr example has BCC symmetry, your compound is FCC. You have to be more explicit in your letter. I looked at the structure; DyPd make a ZnS structure, that is, it is diamond-like. Bi is non-magnetic. Dy will certainly have a magnetic moment, but Pd? Dy makes a FCC structure with interconnected tetrahedra, the 111 planes are triangular, this makes the antiferromagnetic order what is called geometical frustration en.wikipedia.org/wiki/Geometrical_frustration so you have a difficult but interesting problem that cannot be treated easily with the WIEN2k code because it is a non-collinear magnetic system. On the other hand you make some assumptions; You choose a direction and put the alternative planes in alternating spin directions. You can choose 100 or 111. 100 is simpler to handle; With the supercell program you take the unit cell and just save as P. After, the Dy at 0yz you set it as up, and the one at 0.5yz as dn. I hope that this does not create a frustration to you... Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Murugan Sundareswari sundare65w...@gmail.com Enviado: jueves, 30 de abril de 2015 08:42 a. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Position of Atoms in AFM calculation. Dear wien 2k users I am working on the compound DyPdBi. this compound is anti ferromagnetic upto 3.5K(experimental report). crystal structure is MgAgAs (216) .Dy (0,0,0), Pd (0.75,0.75,0.75) and Bi(0.25,0.25,0.25) I performed PBEsol calculation for above mentioned positions without considering AFM. I plotted band and DOS. Now i want to do AFM calculation again. I followed the steps given ,before trying with new compound i did for Cr, NiO. In my structure file for AFM calculation the position of each compound is as follows Dy 1 (000) and Dy2 (0.5,0.5,0.5 ) Pd(0.25,0.25,0.25) Bi (0.75,0.75,0.75) . Am i correct . i am not sure of the positions. some one please confirm or correct me. Thanks in advance. 9 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
