Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor
Thank you very much for your response How to calculate the spin part of the magnetic susceptibility for a ferromagnetic metal since the magnetic moment is different from zero. 2017-07-19 13:34 GMT+02:00 Wien2k User : > I did not underestimate his answer and the proof I thanked him and I > apologize if I did not convey my message well > > 2017-07-19 12:48 GMT+02:00 Wien2k User : > >> Dear Fecher, Gerhard >> >> You can answer me directly instead of asking me all these questions >> otherwise I thank you for your answer and I will look for this book to read >> it and in the meantime I will wait for the answers of the users and prof P. >> Blaha that I much prefer. >> >> 2017-07-19 3:47 GMT+02:00 Wien2k User : >> >>> dear wien2k user >>> >>> From the userguide we find how to calculate the magnetic susceptibility >>> for an insulator or a paramagnetic metal but how to calculate the magnetic >>> susceptibility for a ferromagnetic metal or for a ferromagnetic >>> semiconductor? >>> >> >> > ___ 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] Spin part of the magnetic susceptibility
dear wien2k users; How to calculate the spin part of the magnetic susceptibility for a ferromagnetic metal since the magnetic moment is different from zero. ___ 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] Questions about imposing external magnetic field on no-magnetic system
An additional thought about the B field effect. The answer to what a B field is doing to the electronic structure might have also some more subtle aspects. One aspect is -- as usual -- the role of symmetry. Similar to the case of spin-orbit interaction in a ferromagnet, the application of a magnetic field will indeed change the symmetry (see Koster et al), even though the bare calculation scheme of Wien2k does not make use of it directly (means: there is no init_bfield). To have a most easy case, let's assume sodium and le's apply a magnetic field. What we expect is to find a Zeeman type splitting of the core level, that are 2s and 2p. If checking the irreps (here for Oh) and energies after a spinpolarized calculation using a field of 100 T, the result is (shortened version, longer versions are attached): from irrep -up bnd ndg eigval 1 1 -3.887865 =G1+ ==> 2s (a1g) 2 3 -1.822866 =G4- ==> 2p (t1u) 5 1 -0.233852 =G1+ ==> lowest band from irrep -dn 1 1 -3.886985 =G1+ ==> 2s (a1g) 2 3 -1.821986 =G4- ==> 2p (t1u) 5 1 -0.232453 =G1+ ==> lowest band that is one has a splitting of the 2s and the 2p states, however the 2p is split only into two level but we expect 6 ! Performing the same calculation with spin-orbit action respected will reduce the symmetry (probaly one may fail with running irrep for that situation with "X not equal for all elements in the class", but more about that in another task). As a result of the lowered symmetry one finds the irreps and energies for C4h (I hope the signs at the mj of |l,j,mj> are without typos): bnd ndg eigval 1 1 -3.887859 =G5+ ==> 2s |0, 1/2, +1/2> 2 1 -3.886980 =G6+ ==> 2s |0, 1/2, -1/2> 3 1 -1.831327 =G6- ==> 2p |1, 1/2, -1/2> 4 1 -1.831034 =G5- ==> 2p |1, 1/2, +1/2> 5 1 -1.818491 =G8- ==> 2p |1, 3/2, +3/2> 6 1 -1.818185 =G5- ==> 2p |1, 3/2, +1/2> 7 1 -1.817893 =G6- ==> 2p |1, 3/2, -1/2> 8 1 -1.817611 =G7- ==> 2p |1, 3/2, -3/2> 9 1 -0.233828 =G5+ ==> lowest s band is magnetically split 10 1 -0.232482 =G6+ that is the result reveals the Zeemann splitting as expected. Note: Have a look not just on the energies but also on the irreps and spinor wave functions ! If one has more complicated atoms or compounds then pronounced splitting effects may also appear in the band structure and should not be neglected. Overall I would conclude that the application of a B field makes only sense if one uses it together with spin-orbit interaction because otherwise the calculation will be for a "wrong" symmetry. Further, I think one should clearly distinguish between the "symmetry of the atomic positions" and the "symmetry of the field or the (spinor) wave functions". A certain mirror operation may keep the positions intact but may change the spin or reverse the direction of magnetisation. The overall symmetry has to keep all, atomic positions AND field direction. This concerns also electric fields, indeed. 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Sonntag, 16. Juli 2017 21:25 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Questions about imposing external magnetic field on no-magnetic system Once more: A magnetic field influences the spin and orbital degrees of freedom. The spin effects can approximately be taken care of as described in the UG for NMR in metals. It leads to a trivial (or non-trivial if there is screening) Zeeman splitting. Since even a large field of 100 T is only 1 mRy splitting, you get in first approximation 2 rigid band structures shifted by that value. In semiconductors, that shift is probably everything, however, in metals scf effects may affect this a little bit. You may get estimates of the induced magnetic moments, or the spin suszeptibility. The magnetic field induces also an orbital current. This current is calculated in the NMR module (you can even plot it) and the orbital suszeptibility as well as the induced magnetic field is also calculated, however, only at the position of the nuclei, not in the whole crystal. In addition, as I mentioned before, this magnetic field breaks translational symmetry and without that, the concept of "bandstructure" is in principle not valid anymore. The "magnetic field effect" in case.inorb as described by Pavel Novak is a central field (single free atom) approximation and can be used to get the induced orbital magnetic mome
Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor
>From what I have understood from userguide and Prof P Blaha's replies; For semiconductor and insulator; there is the orbital part of the magnetic susceptibility only but for the metals there is also the spin part and I ask Prof. P Blaha and Prof Gerhard Fecher to confirm this answer or to correct it. 2017-07-19 13:34 GMT+02:00 Wien2k User : > I did not underestimate his answer and the proof I thanked him and I > apologize if I did not convey my message well > > 2017-07-19 12:48 GMT+02:00 Wien2k User : > >> Dear Fecher, Gerhard >> >> You can answer me directly instead of asking me all these questions >> otherwise I thank you for your answer and I will look for this book to read >> it and in the meantime I will wait for the answers of the users and prof P. >> Blaha that I much prefer. >> >> 2017-07-19 3:47 GMT+02:00 Wien2k User : >> >>> dear wien2k user >>> >>> From the userguide we find how to calculate the magnetic susceptibility >>> for an insulator or a paramagnetic metal but how to calculate the magnetic >>> susceptibility for a ferromagnetic metal or for a ferromagnetic >>> semiconductor? >>> >> >> > > ___ > 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] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor
I did not underestimate his answer and the proof I thanked him and I apologize if I did not convey my message well 2017-07-19 12:48 GMT+02:00 Wien2k User : > Dear Fecher, Gerhard > > You can answer me directly instead of asking me all these questions > otherwise I thank you for your answer and I will look for this book to read > it and in the meantime I will wait for the answers of the users and prof P. > Blaha that I much prefer. > > 2017-07-19 3:47 GMT+02:00 Wien2k User : > >> dear wien2k user >> >> From the userguide we find how to calculate the magnetic susceptibility >> for an insulator or a paramagnetic metal but how to calculate the magnetic >> susceptibility for a ferromagnetic metal or for a ferromagnetic >> semiconductor? >> > > ___ 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] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor
Well, I wouldn’t underestimate the value of Gerhard Fecher’s answers. They are no direct answers, yes. They are much more valuable than that (look up the meaning of ‘socratic questioning’, e.g. https://en.wikipedia.org/wiki/Socratic_questioning). An answer constructed by yourself, following a thoughtful hint, will stay in your memory for much longer than an answer given to you on a presentation tray. Stefaan Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] Namens Wien2k User Verzonden: woensdag 19 juli 2017 12:49 Aan: wien@zeus.theochem.tuwien.ac.at Onderwerp: Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor Dear Fecher, Gerhard You can answer me directly instead of asking me all these questions otherwise I thank you for your answer and I will look for this book to read it and in the meantime I will wait for the answers of the users and prof P. Blaha that I much prefer. 2017-07-19 3:47 GMT+02:00 Wien2k User mailto:wien2k.u...@gmail.com>>: dear wien2k user From the userguide we find how to calculate the magnetic susceptibility for an insulator or a paramagnetic metal but how to calculate the magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor? ___ 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] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor
Dear Fecher, Gerhard You can answer me directly instead of asking me all these questions otherwise I thank you for your answer and I will look for this book to read it and in the meantime I will wait for the answers of the users and prof P. Blaha that I much prefer. 2017-07-19 3:47 GMT+02:00 Wien2k User : > dear wien2k user > > From the userguide we find how to calculate the magnetic susceptibility > for an insulator or a paramagnetic metal but how to calculate the magnetic > susceptibility for a ferromagnetic metal or for a ferromagnetic > semiconductor? > ___ 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] Correct band indexing in Wien2k?
18.07.2017 21:21, Dara Goldar wrote: Having run a simulation on GaAs without spin-orbit coupling ... for k=(0,0,0).* According to the scf-file bands bands 10-14 are occupied, while bands 15-20 are not. At the origin, I expected bands 12-14 to be identical in terms of the weight between the atomic spheres and the interstitial region. Looking at the results, it is bands 13-15 that have identical distribution between the wavefunction. I cannot understand your problem. At the origin, I expected bands 12-14 to be identical in terms of the weight between the atomic spheres and the interstitial region. Why did you expect this? :BAN5: 5 -2.282902 -2.282373 d core electron from As :BAN6: 6 -0.792383 -0.783480 d core electron from Ga :BAN7: 7 -0.783879 -0.780048 | :BAN8: 8 -0.783879 -0.779910 | :BAN9: 9 -0.779980 -0.776925 | :BAN00010: 10 -0.778003 -0.776557 d core electron from Ga :BAN00011: 11 -0.633800 -0.448213 s core electron from As :BAN00012: 12 -0.1969170.307491 s Valence El :BAN00013: 130.0164840.307491 p Valence El :BAN00014: 140.0792530.307491 p Valence El :BAN00015: 150.3288920.584443 p Valence El From a first glance, I'd say your results correspond. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432459(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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] Correct band indexing in Wien2k?
Hi, There are probably bugs in your code. In addition, in some cases the norm is very different from 1. Without knowing how you are calculating the norm it's not possible to say more. FT On Tuesday 2017-07-18 19:21, Dara Goldar wrote: Date: Tue, 18 Jul 2017 19:21:58 From: Dara Goldar Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] Correct band indexing in Wien2k? Dear Wien2k team, I have implemented a routine which computes the norm of Wien2k-wavefunctions, but I'm not able to make sense of the band indexing from Wien2k. Having run a simulation on GaAs without spin-orbit coupling on a 72 k-points mesh in the irreducible BZ, I use my routine to find the wavefunction distribution between the atomic spheres and the interstitifal region for a couple of bands. Note that my routine is run for k=(0,0,0). According to the scf-file bands bands 10-14 are occupied, while bands 15-20 are not. At the origin, I expected bands 12-14 to be identical in terms of the weight between the atomic spheres and the interstitial region. Looking at the results, it is bands 13-15 that have identical distribution between the wavefunction. Any idea what is going on here? Both the scf-file and the results of my routines follow: :KPT : NUMBER OF K-POINTS: 72 Insulator, EF-inconsistency corrected :GAP : 0.0214 Ry = 0.291 eV (provided you have a proper k-me Bandranges (emin - emax) and occupancy: :BAN4: 4 -2.282987 -2.282373 2. :BAN5: 5 -2.282902 -2.282373 2. :BAN6: 6 -0.792383 -0.783480 2. :BAN7: 7 -0.783879 -0.780048 2. :BAN8: 8 -0.783879 -0.779910 2. :BAN9: 9 -0.779980 -0.776925 2. :BAN00010: 10 -0.778003 -0.776557 2. :BAN00011: 11 -0.633800 -0.448213 2. :BAN00012: 12 -0.196917 0.307491 2. :BAN00013: 13 0.016484 0.307491 2. :BAN00014: 14 0.079253 0.307491 2. :BAN00015: 15 0.328892 0.584443 0. :BAN00016: 16 0.430534 0.724988 0. :BAN00017: 17 0.578465 1.028535 0. :BAN00018: 18 0.578465 1.028535 0. :BAN00019: 19 0.842974 1.090273 0. J_1 denotes the complex contribution from the atomic spheres. J_2 denotes the complex contribution from the interstitial region. The norm is given by ABS( J_1+J_2 ). nInit denotes the band at which the norm is computed, and the norm is computed at k=(0,0,0). nInit, 10 J_1= 0.97681 -0.0 J_2= 0.02284 -0.0 J_1+J_2= 0.99966 -0.0 --- --- nInit, 11 J_1= 0.97681 0.0 J_2= 0.02284 -0.0 J_1+J_2= 0.99965 0.0 --- --- nInit, 12 J_1= 0.55918 -0.0 J_2= 0.44016 0.0 J_1+J_2= 0.99934 -0.0 --- --- nInit, 13 J_1= 0.62745 0.0 J_2= 0.36166 0.0 J_1+J_2= 0.98911 0.0 --- --- nInit, 14 J_1= 0.62745 0.0 J_2= 0.36166 -0.0 J_1+J_2= 0.98911 0.0 --- --- nInit, 15 J_1= 0.62745 0.0 J_2= 0.36166 -0.0 J_1+J_2= 0.98911 0.0 --- --- nInit, 16 J_1= 0.40603 -0.0 J_2= 0.57574 -0.0 J_1+J_2= 0.98177 -0.0 --- --- nInit, 17 J_1= 0.40603 -0.0 J_2= 0.57574 0.0 J_1+J_2= 0.98177 -0.0 --- --- nInit, 18 J_1= 0.40603 0.0 J_2= 0.57574 -0.0 J_1+J_2= 0.98177 0.0 --- --- nInit, 19 J_1= 0.39499 -0.0 J_2= 0.60502 0.0 J_1+J_2= 1.1 -0.0 --- --- ___ 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
