<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Nand,<br><br>>I have been doing DFT calculations on a GaAs supercell with a
substitutional Mn.I would like to find the >acceptor(and Doner) energy of
Mn atom <br><div><br>I suppose, you should read a textbook, say, R.Martin's Electronic Structure: Basic Theory and Practical Methods; review paper by Payne et al.RevModPhys, 64, 1045; textbook by Kohanoff, Electronic structure calculations for solids and molecules, Ashcroft-Mermin's textbook, and there are many many good textbooks on solid state physics, please do search in your University library) before doing such kind non-trivial calculations.<br><br>>acceptor(and Doner) energy of
Mn atom<br><br>"Doner" is absolutely different thing (in fact, it is Turkish fast-food), but you mean "donor", obviously.<br><br>> I could not figure out how to do the DOS and PDOS calculations with an extra electron on (or an >electron removed from) the Mn atom. <br><br>Well, this one can be done with tot_charge or nelec parameters in scf file. See INPUT_PW.txt file in /DOC. Then do DOS and PDOS calculations, and compare with ideal GaAs results (bands structure, DOS and PDOS). You will see a difference.<br><br>>I would like to learn how the removal of an electron from a supercell
of 17 atoms (with one Mn at the >centre) would solve my purpose of
finding the (doner)energy.<br>
<br>Sorry, this is unclear. What is "donor energy"? I would recommend also reading a textbook (or a chapter) with describing semiconductors properties. <br><br>> Is it that the hole will get localised on Mn.<br><br>Nobody can tell you about that as in DFT you can not put a charged position in your input file. If you remove/add electrons, then other electrons will be redistributed during SCF calculations. An excess/deficiency of electrons leads to uncompensated Columb interaction. In order to avoid this (i.e. to make a system be neutral) a compensating jellium charge is automatically added by the program. So, you should not take care about this. <br>Rather, you should take care about interpreting of input data and results. <br><br>You can see atomic charges as a result of PDOS calculations and find whether there is a charge excess/depletion on atoms. <br><br>>Secondly,
what is the "compensating gellium" (mentioned in input_PW.HTML doc)to
remove the >divergence and how is this incerted. <br><br>See above.<br><br>>Your help is highly
appriciated.<br><br>Reading any good solid state textbook is also appreciated. <br><br>Bests,<br>Eyvaz.<br></div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> nand <rana_nand@yahoo.com><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Thu, August 5, 2010 9:27:29 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum]
DOS calculation with an Extra electron on a given atom (Stefano Baroni)<br></font><br>
<div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Dear Stefano,<br>Thanks a lot for your reply.<br>Thanking you.<br><br>Nand<br>Ranchi University<br>India<br><br><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;">just do it. run the the code with one electron less, and adopt the usual precautions to deal with a charged cell. SB<br> <br>On Aug 4, 2010, at 6:39 PM, nand
wrote:<br><br>> Dear Users,<br>> I have been doing DFT calculations on a GaAs supercell with a substitutional Mn.I would like to find the acceptor(and Doner) energy of Mn atom however, I could not figure out how to do the DOS and PDOS calculations with an extra electron on (or an electron removed from) the Mn atom. Plz some one guide me for this.<br>> Thanking you all<br>> Nand Rana<br>> (Research Scholar)<br>> Ranchi University<br>> India<br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a rel="nofollow" ymailto="mailto:Pw_forum@pwscf.org" target="_blank" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><span>> <a target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a></span><br><br>---<br>***************************************<br></div></div>
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