[Wien] how to find Stoner parameter using wien2k
Dear wien2k users, According to the Stoner band theory of magnetism, one can able to predict the magnetic ground state of the material as it is paramagnetic or ferromagnetic using product of the non magnetic density of states around the Fermi level (N(E)) and the Stoner parameter (I). As given in some of the literature, the Stoner parameter can be described as the exchange integral and it could be found using LSDA and LMTO methods. see the fallowing literature... 1. http://prb.aps.org/pdf/PRB/v16/i1/p255_1 2. http://jap.aip.org/resource/1/japiau/v89/i11/p6889_s1 We are doing our calculations in Wein2K package using the GGA approximation and we want to know how the stoner parameter could be found according to the my calculations. As non magnetic calculations gives the total density of states at around the Fermi level, it is very helpful for us to predict the material is magnetic or not using the Stoner parameter. therefore, please suggest us how to find the Stoner parameter using wein2k package. -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110707/ecde5d8a/attachment.htm
[Wien] how to find Stoner parameter using wien2k
Hi Shamik, Sayed's advice is good. There are also some procedures based on Fixed spin moment calculations. You will have to think carefully about whether your system is metallic or locaised type. The links in the appendix to this paper should help: Ylvisaker and Pickett, PHYSICAL REVIEW B 79, 035103 2009 Best, David. 2011/7/6 Seyed Javad Hashemifar hashemifar at cc.iut.ac.ir I have no experience on calculation of stoner parameter and interesting to learn it. However, by doing a simple spin polarized calculations with nonzero and parallel initial moments on your system, you may easily find whether your system prefers ferromagnetism or not. The initial magnetic moments are controlled in case.inst file. SJ Hashemifar == Seyed Javad Hashemifar Physics Department, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel: +98 311 391 2375 Fax:+98 311 3912376 Email: hashemifar at cc.iut.ac.ir Homepage: http://hashemifar.iut.ac.ir --- 2011/7/6 Shamik Chakrabarti shamikiitkgp at gmail.com Dear wien2k users, According to the Stoner band theory of magnetism, one can able to predict the magnetic ground state of the material as it is paramagnetic or ferromagnetic using product of the non magnetic density of states around the Fermi level (N(E)) and the Stoner parameter (I). As given in some of the literature, the Stoner parameter can be described as the exchange integral and it could be found using LSDA and LMTO methods. see the fallowing literature... 1. http://prb.aps.org/pdf/PRB/v16/i1/p255_1 2. http://jap.aip.org/resource/1/japiau/v89/i11/p6889_s1 We are doing our calculations in Wein2K package using the GGA approximation and we want to know how the stoner parameter could be found according to the my calculations. As non magnetic calculations gives the total density of states at around the Fermi level, it is very helpful for us to predict the material is magnetic or not using the Stoner parameter. therefore, please suggest us how to find the Stoner parameter using wein2k package. -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110707/85a8296c/attachment.htm
[Wien] how to find Stoner parameter using wien2k
I have no experience on calculation of stoner parameter and interesting to learn it. However, by doing a simple spin polarized calculations with nonzero and parallel initial moments on your system, you may easily find whether your system prefers ferromagnetism or not. The initial magnetic moments are controlled in case.inst file. SJ Hashemifar == Seyed Javad Hashemifar Physics Department, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel: +98 311 391 2375 Fax:+98 311 3912376 Email: hashemifar at cc.iut.ac.ir Homepage: http://hashemifar.iut.ac.ir --- 2011/7/6 Shamik Chakrabarti shamikiitkgp at gmail.com Dear wien2k users, According to the Stoner band theory of magnetism, one can able to predict the magnetic ground state of the material as it is paramagnetic or ferromagnetic using product of the non magnetic density of states around the Fermi level (N(E)) and the Stoner parameter (I). As given in some of the literature, the Stoner parameter can be described as the exchange integral and it could be found using LSDA and LMTO methods. see the fallowing literature... 1. http://prb.aps.org/pdf/PRB/v16/i1/p255_1 2. http://jap.aip.org/resource/1/japiau/v89/i11/p6889_s1 We are doing our calculations in Wein2K package using the GGA approximation and we want to know how the stoner parameter could be found according to the my calculations. As non magnetic calculations gives the total density of states at around the Fermi level, it is very helpful for us to predict the material is magnetic or not using the Stoner parameter. therefore, please suggest us how to find the Stoner parameter using wein2k package. -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110706/12771865/attachment.htm
