[Wien] construction supercell

[Jorissen Kevin]

You know, of course, that upon substitution the lattice will change and will not be perfectly the same as the  pure host lattice.
Even when full relaxation is maybe not possible or desired, you can already make a start by adapting the lattice parameter to the concentration.  For many elements, there are simple empirical laws giving a linear relation between your 'x' parameter and the lattice constant.
Of course this empirical lattice constant will probably not be exactly equal to the theoretical lattice constant for your substituted system, but it may be a lot closer than just taking the lattice parameter of the host lattice.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Torsten Andersen [mailto:thor at physik.uni-kl.de] 
	Verzonden: ma 11/10/2003 11:34 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] construction supercell
	
	

	Dear Dr. Ercan,
	
	yes, you do just that. And getting it to Fe(0,70) Mn(0,30) is a matter
	of doing it over and over again varying the positions of the Fe and Mn
	atoms, finding their lowest energy - or knowing where the Fe and Mn
	atoms should sit to begin with.
	
	Best regards,
	Torsten Andersen.
	
	Ercan Ucgun wrote:
	> Hi wien users,
	> I am just wondering that when we start a structure like Fe(1-x)Mn(x),
	> what is the starting point? to start with single Fe unit cell, enlarge
	> it to a supercell (for example 2x2x2) and start putting Mn according to
	> the concentration and finished with all Mn. Is that what poeple do
	> normally. Would someone explain me for example how to construct a
	> structure like Fe(0,70) Mn(0,30)?
	>
	>
	>
	>
	> Yrd. Doc. Dr. Ercan UCGUN
	> Dumlupinar Universitesi
	> Fen Edebiyat Fakultesi
	> Fizik Bolumu
	> Kutahya / TURKEY
	>
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	--
	Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
	AG Hübner, Department of Physics, Kaiserslautern University, and
	Condensed Matter Theory Group, Department of Physics, Uppsala University
	Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/
	
	
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