Re: [Wien] SO coupling and mBJ
Maybe hybrid functionals, but the problem is that at the moment SOC can not be used with hybrid functionals. On Fri, 30 May 2014, Luis Ogando wrote: Dear Wien2k community, I have successfully optimized GaN in the zinc blend phase using LSDA. After that, I got the band structure using LSDA and mBJ (P-semiconductor parameters : A=0.267, B=0.656 and e=1). I noticed that mBJ significantly improves the band gap, but the SO splitting goes down from 12meV (LSDA) to 3 meV (mBJ). The experimental value is about 16 meV. Well, I would like to know if there is some way to keep both quantities well described. All the best, Luis ___ 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] SO coupling and mBJ
Dear Tran, Thank you for your comment. I am interested in extracting kp parameters (effective masses, ...) from the calculated band structure. Do you believe that the bands can be significantly deformed in theses results or the main effect should be a rigid displacement of the bands ? All the best, Luis 2014-05-30 13:45 GMT-03:00 t...@theochem.tuwien.ac.at: Maybe hybrid functionals, but the problem is that at the moment SOC can not be used with hybrid functionals. On Fri, 30 May 2014, Luis Ogando wrote: Dear Wien2k community, I have successfully optimized GaN in the zinc blend phase using LSDA. After that, I got the band structure using LSDA and mBJ (P-semiconductor parameters : A=0.267, B=0.656 and e=1). I noticed that mBJ significantly improves the band gap, but the SO splitting goes down from 12meV (LSDA) to 3 meV (mBJ). The experimental value is about 16 meV. Well, I would like to know if there is some way to keep both quantities well described. All the best, Luis ___ 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 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] SO coupling and mBJ
Usually the effect does not consist of a rigid shift and in fact, mBJ does not seem that good for effective masses as shwon in these articles: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.205212 http://iopscience.iop.org/0953-8984/24/20/205503/ http://scitation.aip.org/content/aip/journal/jap/114/18/10.1063/1.4829674 On Fri, 30 May 2014, Luis Ogando wrote: Dear Tran, Thank you for your comment. I am interested in extracting kp parameters (effective masses, ...) from the calculated band structure. Do you believe that the bands can be significantly deformed in theses results or the main effect should be a rigid displacement of the bands ? All the best, Luis 2014-05-30 13:45 GMT-03:00 t...@theochem.tuwien.ac.at: Maybe hybrid functionals, but the problem is that at the moment SOC can not be used with hybrid functionals. On Fri, 30 May 2014, Luis Ogando wrote: Dear Wien2k community, I have successfully optimized GaN in the zinc blend phase using LSDA. After that, I got the band structure using LSDA and mBJ (P-semiconductor parameters : A=0.267, B=0.656 and e=1). I noticed that mBJ significantly improves the band gap, but the SO splitting goes down from 12meV (LSDA) to 3 meV (mBJ). The experimental value is about 16 meV. Well, I would like to know if there is some way to keep both quantities well described. All the best, Luis ___ 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 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] SO coupling and mBJ
From my experience with CdTe the effective mass is affected by mBJ. I have not quantified m*, but the curvature looks optically very different. Oleg On Fri, May 30, 2014 at 12:55 PM, Luis Ogando lcoda...@gmail.com wrote: Dear Tran, Thank you for your comment. I am interested in extracting kp parameters (effective masses, ...) from the calculated band structure. Do you believe that the bands can be significantly deformed in theses results or the main effect should be a rigid displacement of the bands ? All the best, Luis 2014-05-30 13:45 GMT-03:00 t...@theochem.tuwien.ac.at: Maybe hybrid functionals, but the problem is that at the moment SOC can not be used with hybrid functionals. On Fri, 30 May 2014, Luis Ogando wrote: Dear Wien2k community, I have successfully optimized GaN in the zinc blend phase using LSDA. After that, I got the band structure using LSDA and mBJ (P-semiconductor parameters : A=0.267, B=0.656 and e=1). I noticed that mBJ significantly improves the band gap, but the SO splitting goes down from 12meV (LSDA) to 3 meV (mBJ). The experimental value is about 16 meV. Well, I would like to know if there is some way to keep both quantities well described. All the best, Luis ___ 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 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 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] SO coupling and mBJ
What about the LSDA results ? Thanks, Luis 2014-05-30 14:09 GMT-03:00 t...@theochem.tuwien.ac.at: Usually the effect does not consist of a rigid shift and in fact, mBJ does not seem that good for effective masses as shwon in these articles: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.205212 http://iopscience.iop.org/0953-8984/24/20/205503/ http://scitation.aip.org/content/aip/journal/jap/114/18/10.1063/1.4829674 On Fri, 30 May 2014, Luis Ogando wrote: Dear Tran, Thank you for your comment. I am interested in extracting kp parameters (effective masses, ...) from the calculated band structure. Do you believe that the bands can be significantly deformed in theses results or the main effect should be a rigid displacement of the bands ? All the best, Luis 2014-05-30 13:45 GMT-03:00 t...@theochem.tuwien.ac.at: Maybe hybrid functionals, but the problem is that at the moment SOC can not be used with hybrid functionals. On Fri, 30 May 2014, Luis Ogando wrote: Dear Wien2k community, I have successfully optimized GaN in the zinc blend phase using LSDA. After that, I got the band structure using LSDA and mBJ (P-semiconductor parameters : A=0.267, B=0.656 and e=1). I noticed that mBJ significantly improves the band gap, but the SO splitting goes down from 12meV (LSDA) to 3 meV (mBJ). The experimental value is about 16 meV. Well, I would like to know if there is some way to keep both quantities well described. All the best, Luis ___ 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 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 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
