« previous next »
Pages: [1]   Go Down

Author Topic: Gr¨uneisen parameters  (Read 3879 times)

0 Members and 1 Guest are viewing this topic.

Offline Dipankar Saha

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 516
  • Country: in
  • Reputation: 5
    • View Profile
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 ??

Best_
Dipankar
Logged

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
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.
Logged

Offline Dipankar Saha

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 516
  • Country: in
  • Reputation: 5
    • View Profile
Re: Gr¨uneisen parameters
« Reply #2 on: October 4, 2018, 15:48 »

Okay.... / Thank you !

Best_
Dipankar
Logged
Pages: [1]   Go Up
« previous next »