« previous next »
Pages: [1]   Go Down

Author Topic: Spin Orientation  (Read 2264 times)

0 Members and 1 Guest are viewing this topic.

Offline Om Prakash Upadhyay

  • Heavy QuantumATK user
  • ***
  • Posts: 40
  • Country: in
  • Reputation: 0
    • View Profile
Spin Orientation
« on: November 23, 2016, 08:22 »
Hello....
     How can we analyze spin orientation ( Parellel spin or anti parallel spin) using ATK-DFT?
Please reply me......
Logged

Offline Daniele Stradi

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 286
  • Country: dk
  • Reputation: 3
    • View Profile
Re: Spin Orientation
« Reply #1 on: November 23, 2016, 08:51 »
You have to be more specific in your question, e.g. which type of analysis? To see what?
Logged

Offline Om Prakash Upadhyay

  • Heavy QuantumATK user
  • ***
  • Posts: 40
  • Country: in
  • Reputation: 0
    • View Profile
Re: Spin Orientation
« Reply #2 on: November 23, 2016, 11:00 »
Firstly thanks for reply'''''
On the way of investigating the Cu2O nanowire, I calculate its magnetic moment by mulliken population using SGGA-RPBE.
Now I want to clearify either it is ferromagnetic or ferrimagnetic on the basis of spin orientation.
Please reply me that either we can identify this from mulliken population analysis or not?
If we can, then please consult me that how can we identify.
I have attached a py file to calculate mulliken population  of Cu2O nanowire as ballow.
      Waiting for reply....
Logged

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: Spin Orientation
« Reply #3 on: November 24, 2016, 10:57 »
I would suggest having a look at https://en.wikipedia.org/wiki/Ferrimagnetism and references therein to better understand the physics of ferro- and ferrimagnetism.  This should make it easier for you to figure out what is the actual magnetic state of your material considered.
Logged
Pages: [1]   Go Up
« previous next »