Re: [Wien] query about unmodified BJ potential

2015-04-25 Thread Dr. K. C. Bhamu 
Dear Blaha and Wien2k users

I am still waiting a response for my query.

Thanks








*Dr. K. C. Bhamu(Dr. D. S.
Kothari Postdoc Fellow)Thin Films  Membrane Science Lab.Department of
PhysicsUniversity of Rajasthan, Jaipur, IndiaMob. No.  +91-9782911977*

On Thu, Apr 23, 2015 at 1:48 PM, Dr. K. C. Bhamu kcbham...@gmail.com
wrote:

 Dear Wien2k users

 I am doing mBJ calculation for a ternary semiconductor. There are four
 options for different parametrization of mBJ:

 0: Original.
 1: New parametrization (Koller.
 2:   New parametrization for semiconductors 
 3: Unmodified BJ potential (Backe.)

 I got  reasonable band gap using unmodified BJ potential, option 3, than
 other options.
 My query is that: Should I put unmodified BJ potential as mBJ potential in
 paper or write simply unmodified BJ potential without mentioning mBJ
 potential?

 regards






 *Dr. K. C. Bhamu(Dr. D. S.
 Kothari Postdoc Fellow)Thin Films  Membrane Science Lab.Department of
 PhysicsUniversity of Rajasthan, Jaipur, IndiaMob. No.  +91-9782911977*

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Re: [Wien] query about unmodified BJ potential

2015-04-25 Thread Gavin Abo 



I am doing mBJ calculation for a ternary semiconductor. There are
four options for different parametrization of mBJ:

0: Original.
1: New parametrization (Koller.
2:   New parametrization for semiconductors 
3: Unmodified BJ potential (Backe.)

I got  reasonable band gap using unmodified BJ potential, option
3, than other options.
My query is that: Should I put unmodified BJ potential as mBJ
potential in paper



No


or write simply unmodified BJ potential without mentioning mBJ
potential?



Yes, but it should not be necessary to write unmodified.  You could 
simply mention that you used the Becke-Johnson (BJ) potential and cite 
the article J. Chem. Phys. 124, 221101 (2006).
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