QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on October 4, 2018, 12:41

Title: Gr¨uneisen parameters
Post by: Dipankar Saha on October 4, 2018, 12:41

Hi,

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

Best_
Dipankar

Title: Re: Gr¨uneisen parameters
Post by: Petr Khomyakov 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.

Title: Re: Gr¨uneisen parameters
Post by: Dipankar Saha on October 4, 2018, 15:48

Okay.... / Thank you !

Best_
Dipankar