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Re: [abinit-forum] PP for Ga with 3d as valence

I would like to thank Dr. Martin Fuchs.
  
I have read Dr. Martin Fuchs's article. PRB 65, 245212 (2002).
It is easy to reproduce Ga pseudopotentias with 3d electrons
using FHI98PP. I got appropriate bandgap and valence band 
structure for adequate cutoff energy. It is surprise to me.
It is quite good and softer than HGH(Hartwigsen-Goedecker-Hutter)
pseudopotentias. To my knowledge, It is only needs 1/3 ~ 1/2 in
cutoff energy. 

And I want to comfirmed the point that Dr. Martin Fuchs's 
calculation are also representative for wurtzite ground
state structure of the group-III nitrides. Because I have 
done it.

All of Know-How are described in the Dr. Martin Fuchs's 
article. I am recommend you to read it.

Best regards,

Lu Fu-Fa   Oct/06/2002

=======================================================
Lu Fu-Fa, Doctoral Student, E-mail: g930102@ccit.edu.tw
Semiconductors Lab., Dept. of Applied Physics
Chung Cheng Institute of Technology (CCIT), Taiwan
=======================================================




Dr. Martin Fuchs wrote:


>there exist some reference data for fhi98pp pseudopotentias
>for Ga with 3d's as valence or core electrons:

>M. Fuchs, J.L.F. Da Silva, C. Stampfl, J. Neugebauer, and
>M. Scheffler, Cohesive properties of group-III nitrides: A
>comparative study of all-electron and pseudopotential
>calculations using the generalized gradient approximation
>(13 pages). Phys. Rev. B 65, 245212 (2002).

Martin Fuchs


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