A small comment: the definition of fermi energy, fermi level and chemical potential is a question of semantics and confusion, see for instance http://physics.stackexchange.com/questions/30922/whats-the-difference-between-fermi-energy-and-fermi-level
Since this is primarily a physics forum, it is probably best to stay with the Fermi energy as T=0K and Fermi level = chemical potential at T > 0K. If you use TEMPS in case.in2(c) an approximation of the chemical potential is printed out. For a metal or small-gap insulator (semiconductor) it is quite good; for a large-gap insulator for numerical reasons it is not right. On Thu, Oct 20, 2016 at 8:39 AM, Fecher, Gerhard <fec...@uni-mainz.de> wrote: > The definition of the FERMI ENERGY that I gave is correct for every > material: The Fermi energy is the energy of the highest occupied state at > Zero temperature. > It does not depend wheter or not your material is a metal, an intrinsic > semiconductor, an doped semiconductor, an insulator, or anything else. > > Indeed, for metals the Fermi energy corresponds to the chemical potential > (the quantity that enters the Fermi-Dirac distribution) at Zero > temperature. > but the chemical potential of a metal will also depend on temperature > (Note: the chemical potential, not the Fermi energy, depends on > temperature.). > > The Zero used in the electronic structure plots (DOS, band structure, > etc.) of Wien2k is the Fermi energy as defined above, > therefore, it is correct to have the Zero at the top of the valence band. > > By the way, you never defined what you mean with "Fermi level" and why it > must be in the middle of the band gap. > If you define for whatever reason that "Fermi level" is "the energy in the > middle of the band gap" then your question does not make sense. > However, if you like to stay with youre middle of the gap definition, then > you should give a mathematical and physical proof that this is something > usefull for all shapes of the density of states of a semi-conductor. > > If you like to know where the chemical potential in a certain > semi-conducting material is then you may check with Boltztrap, > you have to do the same that I did when its still not implemented there , > change the code to include it. > > Just to mention, it is not my habit to answer questions about Wien2k that > are send directly to me, please use the forum. > > 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: tarek.ben-n...@laposte.net [tarek.ben-n...@laposte.net] > Gesendet: Donnerstag, 20. Oktober 2016 14:48 > An: Fecher, Gerhard > Betreff: Re:Fermi level > > Dear Gerhard, > > Thank you for your reply but this definition of Fermi level is correct for > a metal and not for a semiconductor so in band structure putting fermi > level at the top of valence band is wrong. > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus. > theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=DGjEXlXXLKryuwmfne_DFFhX_Sv0__ > _E4p4y8BoGRlM&s=B4IKoSJg3F26UrVeF14emPC0S9MJSNW97O6TDgp_4qI&e= > SEARCH the MAILING-LIST at: https://urldefense.proofpoint. > com/v2/url?u=http-3A__www.mail-2Darchive.com_wien- > 40zeus.theochem.tuwien.ac.at_index.html&d=CwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=DGjEXlXXLKryuwmfne_DFFhX_Sv0__ > _E4p4y8BoGRlM&s=44qkMyegc90dCNp5f19Q6KLUbWdjh7fsnSXY4VjBcLs&e= > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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