[Wien] Calculation of Cohesive Energy of Heusler Alloys

[shamik chakrabarti]

Dear Gerhard,

            Thank you for your response. It will be helpful.

with regards,

On Mon, Sep 19, 2016 at 9:20 PM, Fecher, Gerhard <fecher at uni-mainz.de>
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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shamik
> chakrabarti [shamikphy at 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
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>



-- 
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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