[Pw_forum] DOS calculation with an Extra electron on a given atom
eyvaz_isaev at yahoo.com
Fri Aug 6 01:04:57 CEST 2010
>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
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.
>acceptor(and Doner) energy of Mn atom
"Doner" is absolutely different thing (in fact, it is Turkish fast-food), but
you mean "donor", obviously.
> 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.
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
>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
Sorry, this is unclear. What is "donor energy"? I would recommend also reading
a textbook (or a chapter) with describing semiconductors properties.
> Is it that the hole will get localised on Mn.
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.
Rather, you should take care about interpreting of input data and results.
You can see atomic charges as a result of PDOS calculations and find whether
there is a charge excess/depletion on atoms.
>Secondly, what is the "compensating gellium" (mentioned in input_PW.HTML doc)to
>remove the >divergence and how is this incerted.
>Your help is highly appriciated.
Reading any good solid state textbook is also appreciated.
Prof. Eyvaz Isaev,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
From: nand <rana_nand at yahoo.com>
To: pw_forum at pwscf.org
Sent: Thu, August 5, 2010 9:27:29 PM
Subject: Re: [Pw_forum] DOS calculation with an Extra electron on a given atom
Thanks a lot for your reply.
just do it. run the the code with one electron less, and adopt the usual
precautions to deal with a charged cell. SB
On Aug 4, 2010, at 6:39 PM, nand wrote:
> Dear Users,
> 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
> Thanking you all
> Nand Rana
> (Research Scholar)
> Ranchi University
> Pw_forum mailing list
> Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users