[Wien] Formation energy of a deffective lattice

[Ricardo Faccio]

Dear Steffan and Muhammad
    Thanks for the comments and references
    Best regards
Ricardo
-------------------------------------------------------------------------
-----   Ing. Quím. Ricardo Faccio

  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9241860 Int. 109
             598 2 9290705
  Fax:    598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
----- Original Message ----- 
From: "Muhammad Huda" <nuhura at yahoo.com>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, February 19, 2007 3:22 PM
Subject: Re: [Wien] Formation energy of a deffective lattice


> Hi Stefaan,
>
> There are several references where formation energy
> definitions are explained in details, and also how to
> calculate them with first principle theories:
>
> 1. S.-H. Wei, Computaional Mat. Sci., vol. 30, pp 337,
> 2004.
> 2. S. B. Zhang, J. Phys.:Condens. Matter, vol. 14, pp
> R881, 2002.
> 3. C. G. Van de Walle and J. Neugedauer, J. App. Phys.
> vol. 95, pp 3851, 2004.
>
> It should be clear from the above papers that atomic
> and electronic chemical potentials are needed to
> correctly evaluate the formation energies. Otherwise
> one cannot compare formation energy of one type of
> defect with others. Thanks,
>
> Muhammad Huda
>
> --- Stefaan Cottenier
> <Stefaan.Cottenier at fys.kuleuven.be> wrote:
>
>>
>> This reminds me to a related issue on which I never
>> found a satisfying
>> answer. Perhaps someone has ideas or references? The
>> equation given by
>> Ricardo Faccio applies to a defect that is created
>> by a previously
>> isolated atom that gets incorporated into the bulk
>> and stays there. But
>> what if you want to *compare* the formation energy
>> of such a case with
>> the formation energy of a case where the previously
>> isolated atom
>> *replaces* a bulk atom? The best I can think about
>> is to add a dummy
>> isolated bulk atom in the equation, to have the same
>> number of atoms at
>> either side of the minus sign:
>>
>> E(defect_formation)=[E(defective)+E(isolated bulk
>> atom)] -
>> [E(bulk)+E(isolated_impurity_atom)]
>>
>> But I'm not sure this is really correct. For
>> instance, can this be
>> related in some way to the chemical potential? I bet
>> many people have
>> thought about this before. If anyone has recipes or
>> references, I'm
>> interested to hear them.
>>
>> Stefaan
>>
>>
>>
>
>
>
> ____________________________________________________________________________________
> Sucker-punch spam with award-winning protection.
> Try the free Yahoo! Mail Beta.
> http://advision.webevents.yahoo.com/mailbeta/features_spam.html
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>