[Pw_forum] reconstruction

[Prasenjit Ghosh]

Dear Ali,

It depends on the type of reconstruction the surface of the nanowire
undergoes.  May be if you tell a bit more about the type of reconstruction,
I can tell you more.

Prasenjit.

2009/4/21 ali kazempoor <kazempoor2000 at yahoo.com>

> Dear Prasenjit
> Thank you for your reply, but I mean what I do to see the surface
> reconstruction at lateral nanowire surface. For simulation of a nanowire in
> z direction we add vaccum around nanowire in x and y and for z we use
> periodic boundary condition . So if we only suppose one unit repetation in z
> , we can not observe the surface reconstruction . Therefor for observing
> reconstruction , I think we have to make for example twice unit repetation
> in z or more.
> thanks
>
> --- On *Tue, 4/21/09, Prasenjit Ghosh <prasenjit.jnc at gmail.com>* wrote:
>
>
> From: Prasenjit Ghosh <prasenjit.jnc at gmail.com>
> Subject: Re: [Pw_forum] reconstruction
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Tuesday, April 21, 2009, 10:38 AM
>
>
> Dear Ali,
>
> Usually when you speak of simulating a nanowire, because of the periodic
> boundary conditions, you simulate an infinite one. If the nanowire is
> aligned along Z axis, which seems to be your case,  then you have
> periodicity along the Z-direction. Therefore you need to  have enough vacuum
> along the x & y direction so that the periodic images should not interact.
>
> Prasenjit.
>
> 2009/4/20 ali kazempoor <kazempoor2000 at yahoo.com<http://us.mc331.mail.yahoo.com/mc/compose?to=kazempoor2000@yahoo.com>
> >
>
>>
>> Dear all
>> I want to study the fingerprint of reconstruction in nanowire facets. How
>> can  I find that wheater I have surface reconstruction or not? Should I make
>> a bigger supercell in Z direction( Z is the lenght of nanowire)?
>> thanks
>> Ali Kazempour.Isfahan University of Technology,Iran
>>
>>
>>
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>
>
>
> --
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-- 
PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
STRADA COSTERIA 11,
TRIESTE, 34104,
ITALY
PHONE: +39 040 2240 369 (O)
             +39 3807528672 (M)
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