« previous next »
Pages: [1]   Go Down

Author Topic: ionic dielectric constant  (Read 4084 times)

0 Members and 1 Guest are viewing this topic.

Offline baizq

  • QuantumATK Guru
  • ****
  • Posts: 100
  • Country: us
  • Reputation: 3
    • View Profile
ionic dielectric constant
« on: July 20, 2021, 10:05 »
Dear All,

May I know how to calculate the ionic contribution to dielectric constant of materials? I have noticed that there is Optical spectrum functionality which returns dielectric tensor; but I guess this is just for the electronic contribution (correct me if I am wrong). Thanks !

Regards,
baizq
« Last Edit: July 20, 2021, 10:21 by baizq »
Logged

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5575
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: ionic dielectric constant
« Reply #1 on: July 21, 2021, 08:28 »
Logged

Offline baizq

  • QuantumATK Guru
  • ****
  • Posts: 100
  • Country: us
  • Reputation: 3
    • View Profile
Re: ionic dielectric constant
« Reply #2 on: July 23, 2021, 11:16 »
Thank you Anders. I have a couple of quuestions regarding the SiO2 tutorial in the webpage you suggested.

1. In the optical spectrum session, huge number of bands are used (1000 bands above the fermi level and 1000 below). Why we need so many bands for such calculation?

2. In the DFT calculator setup, occupation_method is set as FermiDirac(100.0*Kelvin*boltzmann_constant). Why electron temperature is set to low value?
Logged
Pages: [1]   Go Up
« previous next »