Dear Sir, I want to compare the electronic structure of a metal (which is one of the precursor before a chemical reaction is initiated) and a semiconductor (which is one of the product after a chemical reaction is completed). I am sending the two DOS of Sn among which one is simulated with GGA (which gives a metal) and another is simulated with mbj (gives a semiconductor). Now, Sn is a metal & hence should we conclude mbj is not appropriate for Sn? Also is it right to compare two DOS among which one is obtained with mbj & another is obtained with plain GGA?
Due to space limitation I am sending the DOS of Sn obtained with mbj & with GGA through two successive mails. with regards, On Thu, Mar 26, 2020, 13:01 Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Nobody can answer this in a general way. It depends specifically on the > materials, and what kind of analysis you want to do. > > Am 26.03.2020 um 06:31 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > I have simulated dos of a semiconductor > > with mbj and dos of a metal with GGA. Now my query is whether the two > > dos's can be analyzed together or I have to simulate the two dos's with > > either mbj or GGA & then analyze them together. > > > > Looking forward to your reply in this regard. > > > > Thanks in advance. > > > > with regards, > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > _______________________________________________ > > 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 > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: > > http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > > _______________________________________________ > 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 >
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