Re: [Wien] query about unmodified BJ potential
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* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] query about unmodified BJ potential
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). ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] query about unmodified BJ potential
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* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html