Re: [Wien] case.inkram
There seems to be one aspect missing in the answers so far: the effect of disorder. The width of the Drude peak is basically inversely proportional to carrier lifetime and this, in turn, depends on how close is the system in question to a perfect crystal. While the typical values 0.1 eV (for metals) and 0.05 eV (semiconductors) on p. 20 of "instructions of the exercises" http://susi.theochem.tuwien.ac.at/events/ws2017/notes/Laskowski_optic-xas.pdf may often be a reasonable guess, the actual lifetimes in a specific sample depend on its quality (is it a monocrystal? are there many defects? at what temperature? etc.) There is no "universal" value for low temperature carrier lifetime in a given material - a sample of the same metal can have Gamma of several 10's of meV and conceivably many 100's of meV may not be enough in a different sample. The bottomline: in the context of the intraband part of optical spectra for a given material, the plasma frequency is "a universal material parameter" (it can be evaluated for a perfect crystal) while the Gamma parameter is sample-dependent and is best adjusted to a specific experimental data. Best regards, KV --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Sat, 16 Jan 2021, Peter Blaha wrote: Please read the instructions of the exercises (optics of Al) of our last workshop at www.wien2k.at. Am 16.01.2021 um 02:26 schrieb karima Physique: Dear WIEN2k users, for intraband contribution, where can I find the value of Gamma for Drude term ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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] case.inkram
Thank you very much for all these details Le sam. 16 janv. 2021 à 19:24, Gavin Abo a écrit : > On slide 19 of > > > http://susi.theochem.tuwien.ac.at/events/ws2017/notes/Laskowski_optic-xas.pdf > > it has "broadening for Drude terms choose gamma for each case". > > The above statement may be advising to do an extensive literature survey > for the specific structure under calculation. > > Slide 20 has 0.1 for a metal and 0.05 for semiconductor. > > When fitting a curve to experimental data such as in Origin [ > https://my.originlab.com/forum/topic.asp?TOPIC_ID=10648 ], starting > guess values may be needed in the Values column in the fit window: > > https://www.originlab.com/doc/Tutorials/Fitting-NLFit-Basic > > Perhaps, those slide 20 values are typically a good starting guess value. > > You might see if you can find the value in a table on online. For example: > > See table under "Application to materials" in: > > > https://www.horiba.com/fileadmin/uploads/Scientific/Downloads/OpticalSchool_CN/TN/ellipsometer/Drude_Dispersion_Model.pdf > > See Table 4 in article titled "Conductive nitrides: Growth principles, > optical and electronic properties, and their perspectives in photonics > and plasmonics": > > https://doi.org/10.1016/j.mser.2017.11.001 > > See Table 1 and others in article titled "Fitting the optical constants > of gold, silver, chromium, titanium, and aluminum in the visible > bandwidth": > > https://doi.org/10.1117/1.JNP.8.083097 > > On 1/15/2021 6:26 PM, karima Physique wrote: > > Dear WIEN2k users, > > for intraband contribution, where can I find the value of Gamma for > > Drude term > ___ > 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] case.inkram
On slide 19 of http://susi.theochem.tuwien.ac.at/events/ws2017/notes/Laskowski_optic-xas.pdf it has "broadening for Drude terms choose gamma for each case". The above statement may be advising to do an extensive literature survey for the specific structure under calculation. Slide 20 has 0.1 for a metal and 0.05 for semiconductor. When fitting a curve to experimental data such as in Origin [ https://my.originlab.com/forum/topic.asp?TOPIC_ID=10648 ], starting guess values may be needed in the Values column in the fit window: https://www.originlab.com/doc/Tutorials/Fitting-NLFit-Basic Perhaps, those slide 20 values are typically a good starting guess value. You might see if you can find the value in a table on online. For example: See table under "Application to materials" in: https://www.horiba.com/fileadmin/uploads/Scientific/Downloads/OpticalSchool_CN/TN/ellipsometer/Drude_Dispersion_Model.pdf See Table 4 in article titled "Conductive nitrides: Growth principles, optical and electronic properties, and their perspectives in photonics and plasmonics": https://doi.org/10.1016/j.mser.2017.11.001 See Table 1 and others in article titled "Fitting the optical constants of gold, silver, chromium, titanium, and aluminum in the visible bandwidth": https://doi.org/10.1117/1.JNP.8.083097 On 1/15/2021 6:26 PM, karima Physique wrote: Dear WIEN2k users, for intraband contribution, where can I find the value of Gamma for Drude term ___ 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] case.inkram
Please read the instructions of the exercises (optics of Al) of our last workshop at www.wien2k.at. Am 16.01.2021 um 02:26 schrieb karima Physique: Dear WIEN2k users, for intraband contribution, where can I find the value of Gamma for Drude term ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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] case.inkram
Dear Karima, there's no good short answer. First of all, it's an approximation that a single parameter (Gamma) rather than k-dependent relaxation time can be used. In principle, you can calculate such Gamma by ab initio methods but in practice, you either fit it to optical spectra or estimate it from the DC conductivity. Best regards, Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Sat, 16 Jan 2021, karima Physique wrote: Dear WIEN2k users,for intraband contribution, where can I find the value of Gamma for Drude term ___ 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] case.inkram
Dear WIEN2k users, for intraband contribution, where can I find the value of Gamma for Drude term ___ 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] case.inkram energy shift
I am now doing optical properties calculation for semimetals. I have a few question related to the energy shift in case.inkram file. If I don't do energy shift, I can't get a reasonable results compared to experiments. That brings me into two questions. First, what is energy shift here? It is a correction to the DFT band gap. Refer to: http://www.wien2k.at/events/ws2006/Optics_Vienna_April_2006.pdf (slide 16) http://etsf.polytechnique.fr/sites/default/files/dft-II-silva.pdf (slide 8) http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13017.html How do you determine whether you need energy shift or not? Compare the calculated and experimental results. If they match, you don't need it. Second,how do you determine the exact number of shift, is it shown in some file? There are two methods used to apply the scissors operator (energy shift): the first is to set it so that the DFT band gap matches with the measured band gap before the optical calculation and the second is two perform the optical calculation followed by adjusting it in subsequent calculations until the calculated result (major peak) aligns with the measured one. The later approach is usually used. From page 196 in: /Density Functional Theory of Molecules, Clusters, and Solids/, 2nd Ed., D. E. Ellis, Ed., Springer Netherlands, 1996: http://link.springer.com/book/10.1007%2F978-94-011-0487-6 . ___ 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] case.inkram energy shift
Dear WIEN2k user, I am now doing optical properties calculation for semimetals. I have a few question related to the energy shift in case.inkram file. If I don't do energy shift, I can't get a reasonable results compared to experiments. That brings me into two questions. First, what is energy shift here? How do you determine whether you need energy shift or not? Second,how do you determine the exact number of shift, is it shown in some file? Thanks in advance Sincerely Wangwei Lan ___ 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] case.inkram
Dear users I have a quistion about inkram fille ; should i put one value in the 4 th line or two in a SP case. --- top of file: case.inkram --- 0.0gamma for Lorentz broadening (in units selected in joint) 0.0energy shift (scissors operator) (in units selected in joint) 1 add intraband contributions? yes/no: 1/0 --- 12.60 plasma frequencies (for each ``column'' in case.injoint) 0.20 Gammas for Drude terms (for each ``column'' in case.injoint) --- bottom of file --- Thx. ___ 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] case.inkram
Dear users I have a quistion about inkram fille ; should i put one value in the 4 th line or two in a SP case. --- top of file: case.inkram --- 0.0gamma for Lorentz broadening (in units selected in joint) 0.0energy shift (scissors operator) (in units selected in joint) 1 add intraband contributions? yes/no: 1/0 --- 12.60 plasma frequencies (for each ``column'' in case.injoint) 0.20 Gammas for Drude terms (for each ``column'' in case.injoint) --- bottom of file --- Thx. ___ 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] case.inkram
You must first use x addjoint-updn and only after use x kram. Look at the user guide for more details about addjoint-updn. Cheers Xavier Le 26/05/2014 17:00, ivan paul a écrit : Dear users I have a quistion about inkram fille ; should i put one value in the 4 th line or two in a SP case. --- top of file: case.inkram --- 0.0gamma for Lorentz broadening (in units selected in joint) 0.0energy shift (scissors operator) (in units selected in joint) 1 add intraband contributions? yes/no: 1/0 --- 12.60 plasma frequencies (for each ``column'' in case.injoint) 0.20 Gammas for Drude terms (for each ``column'' in case.injoint) --- bottom of file --- Thx. ___ 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 smime.p7s Description: Signature cryptographique S/MIME ___ 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] case.inkram
See also http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf slide 9, for instance Cheers Xavier Le 26/05/2014 17:00, ivan paul a écrit : Dear users I have a quistion about inkram fille ; should i put one value in the 4 th line or two in a SP case. --- top of file: case.inkram --- 0.0gamma for Lorentz broadening (in units selected in joint) 0.0energy shift (scissors operator) (in units selected in joint) 1 add intraband contributions? yes/no: 1/0 --- 12.60 plasma frequencies (for each ``column'' in case.injoint) 0.20 Gammas for Drude terms (for each ``column'' in case.injoint) --- bottom of file --- Thx. ___ 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 smime.p7s Description: Signature cryptographique S/MIME ___ 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] case.inkram
Dear Xavier Dear users You must first use x addjoint-updn and only after use x kram. its done and got a .joint fille Look at the user guide for more details about addjoint-updn. ok . but i have 2 valus of plasma Frq one in up and one in dn should i put it all to gether in this 4 th line of case.inkram i.e (--- 3.05 1.020 plasma frequencies (for each ``column'' in case.injoint)) and then run x kram ? thx ___ 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
