Re: [Wien] Calculation of Cohesive Energy of Heusler Alloys
Dear Gerhard, Thank you for your response. It will be helpful. with regards, On Mon, Sep 19, 2016 at 9:20 PM, Fecher, Gerhard wrote: > If you read that paper correctly then you find after equation (3) that > they used a lattice parameter of 10 A for the isotropic case, > > Maybe you will find out whether or not that is a good value, > ... or think about it > > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik > chakrabarti [shamik...@gmail.com] > Gesendet: Montag, 19. September 2016 16:45 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Calculation of Cohesive Energy of Heusler Alloys > > Dear wien2k users, > > We are working on Heusler alloy Co2FeGe. We want to > calculate its cohesive energy. In reference J. Supercond Nov Magn (2016) > 29:2573-2578 cohesive energy of heusler alloy has been calculated. They > have calculated it by calculating the energy of the bulk material & the > energy of the isolated atoms of its constituent elements. Now, our question > is how can we calculate energy of isolated atoms Co, Fe & Ge? > > Any response in this regard will be highly appreciated. > > Thanks in advance. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Associate > Electroceramics Lab > Dept. of Metallurgical & Materials Engineering > IIT Kharagpur > Kharagpur 721302 > INDIA > ___ > 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 > -- Dr. Shamik Chakrabarti Research Associate Electroceramics Lab Dept. of Metallurgical & Materials Engineering IIT Kharagpur Kharagpur 721302 INDIA ___ 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] Calculation of Cohesive Energy of Heusler Alloys
If you read that paper correctly then you find after equation (3) that they used a lattice parameter of 10 A for the isotropic case, Maybe you will find out whether or not that is a good value, ... or think about it Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Montag, 19. September 2016 16:45 An: A Mailing list for WIEN2k users Betreff: [Wien] Calculation of Cohesive Energy of Heusler Alloys Dear wien2k users, We are working on Heusler alloy Co2FeGe. We want to calculate its cohesive energy. In reference J. Supercond Nov Magn (2016) 29:2573-2578 cohesive energy of heusler alloy has been calculated. They have calculated it by calculating the energy of the bulk material & the energy of the isolated atoms of its constituent elements. Now, our question is how can we calculate energy of isolated atoms Co, Fe & Ge? Any response in this regard will be highly appreciated. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Associate Electroceramics Lab Dept. of Metallurgical & Materials Engineering IIT Kharagpur Kharagpur 721302 INDIA ___ 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] Calculation of Cohesive Energy of Heusler Alloys
Dear wien2k users, We are working on Heusler alloy Co2FeGe. We want to calculate its cohesive energy. In reference J. Supercond Nov Magn (2016) 29:2573-2578 cohesive energy of heusler alloy has been calculated. They have calculated it by calculating the energy of the bulk material & the energy of the isolated atoms of its constituent elements. Now, our question is how can we calculate energy of isolated atoms Co, Fe & Ge? Any response in this regard will be highly appreciated. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Associate Electroceramics Lab Dept. of Metallurgical & Materials Engineering IIT Kharagpur Kharagpur 721302 INDIA ___ 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
