QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Om Prakash Upadhyay on November 23, 2016, 08:22

Title: Spin Orientation
Post by: Om Prakash Upadhyay 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......

Title: Re: Spin Orientation
Post by: Daniele Stradi on November 23, 2016, 08:51

You have to be more specific in your question, e.g. which type of analysis? To see what?

Title: Re: Spin Orientation
Post by: Om Prakash Upadhyay 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....

Title: Re: Spin Orientation
Post by: Petr Khomyakov 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.