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Author Topic: Gr¨uneisen parameters  (Read 3875 times)

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Offline Dipankar Saha

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Gr¨uneisen parameters
« on: October 4, 2018, 12:41 »
Hi,

Can we plot mode-dependent Gr¨uneisen parameters along the high symmetry points of BZ ??

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Dipankar
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Offline Petr Khomyakov

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Re: Gr¨uneisen parameters
« Reply #1 on: October 4, 2018, 14:25 »
There is no analysis object for computing and plotting this specific parameter in QuantumATK. I guess this could be done with a script as soon as you have the phonon spectrum calculated along the symmetry lines for equilibrium and hydrostatically-deformed unit cell of a crystal.  Note that the phonon spectrum can be calculated in QuantumATK.
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Offline Dipankar Saha

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Re: Gr¨uneisen parameters
« Reply #2 on: October 4, 2018, 15:48 »

Okay.... / Thank you !

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Dipankar
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