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Re: Re: [abinit-forum] Potential-based CG line minimization has trouble to converge


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  • From: hwlalves@funrei.br
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] Potential-based CG line minimization has trouble to converge
  • Date: Thu, 28 Nov 2002 16:19:55 +0100

As Thomas had commented, I would like to put mine:
In the talk of F. Bechstedt(From Jena) in the IWN2002 held at Aachen last
july, which attempted to the gap problem of InN(in both wurtzite and
zincblende structure) we could conclude the following - Probably there is a
"bug" of LDA in dealing the p-d(p from the conduction band and the 4d valence
elctrons) interaction on band structure calculations. In InN it seems to be
such the case. Prof. Bechstedt solved this problem not using smearing effects
(as suggested by Fiorentini) but using the GW correction once recent
experimental results(by Davydov's group) shows that the band gap of InN in
the wurtzite structure is around 0.7 eV(showing that the system is really
semiconductor). I recently did calculations for all nitrides(AlN, GaN and
InN) using both Troullier-Martins(following Fuchs recipe) and HGH
pseudopotentials
in the particular structures - wurtzite, zincblende and rocksalt(I am
interested in obtain the phonon dispersions of the bulk and of some surfaces)
and the results agree with Bechstedt ones. In both wurtzite and zincblende
structures we found zero gap for InN with both pseudopotentials! In the
rocksalt one, I tested some hints from Bechstedt once this structure results
from applied [100] pressure over zincblende one(TA(X) phonon-assisted second
order phase transition), and the gap appears!!! So, if your calculations
involve gap states I advise you to include GW corrections, if not, the abinit
results will agree very well with the experimental data. The Bechstedt's
results will appear soon in the first issue of physica status solidi (c)
which will be the Proceedings of the International Workshop of Nitrides
Semiconductors (IWN2002) that I have mentioned above.

Greetings,

Horacio W. Leite Alves


  • Re: Re: [abinit-forum] Potential-based CG line minimization has trouble to converge, hwlalves, 11/28/2002

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