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] 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
