The ABINIT Users Mailing List ( CLOSED )

["Nichols A. Romero" <naromero@gmail.com>]

I would recommend that you do some background reading first.

Theory of Defect Levels and the "Band Gap Problem" in Silicon

P. A. Schultz
Phys. Rev. Lett. 96, 246401 (2006)

Formation energies, binding energies, structure, and electronic transitions of Si divacancies studied by density functional calculations

R. R. Wixom and A. F. Wright
Phys. Rev. B 74, 205208 (2006)

On 12/1/06, Raghavan, Kamala (GE, Research) < kamala.raghavan@ge.com> wrote:

Ok, I am trying to put in dopants, And the percentage would be low. I
wanted to construct a supercell for this reason. I am very new to abinit
and don't know the capabilities of the code as yet.

After building one, I want to compute band gaps.

Best
Kamala

-----Original Message-----
From: Javad hashemifar [mailto:jhashemifar@gmail.com]
Sent: Friday, December 01, 2006 1:07 PM
To: forum@abinit.org
Subject: Re: [abinit-forum] supercell

Hello

Although I am new in abinit community but I feel you question is not
clear. For what purpose do you want to use supercell (impurity, thin
films, clusters, ...). And for making such supercell what you expect
from abinit to do?

regards
S. Javad Hashemifar

On 12/1/06, kamala.raghavan@ge.com <kamala.raghavan@ge.com> wrote:
> Hello,
>
> i wanted to build a supercell. Can we do it using abint? If yes will
anyone tell me where I can find information on this?
>
> Thanks
> Kamala
>


--
======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik, Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
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Nichols A. Romero, 
Ph.D.
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