The ABINIT Users Mailing List ( CLOSED )

[Thomas Maxisch <Maxisch@MIT.EDU>]

Hello Ronquin,

> I want to do calculation of a charged defect in a super cell, is this 
> possible in abinit? I searched but no papers about such a calculation.

Concerning abinit, there was a thread in the past discussing this issue.
Here a list that might help o find an entry point. Be aware that in most 
codes dipole and quadrupole correction are only implemented for cubic systems.

Neugebauer, Scheffler, PRB(46), 16067 (1992)
Makov, Payne, PRB(51), 4014 (1995)  -> and from here essentially all papers 
citing this one.
Schultz, PRL(84), 1942 (2000)
Lento, Mozos, Nieminen, Journal of Phys: Cond. Matt.(14), 2637 (2002)
Segev, Wei, PRL(91), 126406 (2003)

Hope this helps,
Thomas Maxisch


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Thomas Maxisch
MIT-DMSE
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Cambridge, MA 02139-4307
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Email : Maxisch@mit.edu
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