QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: irfan khan on July 29, 2013, 16:14

Title: Magnetic properties
Post by: irfan khan on July 29, 2013, 16:14

Respected sir,
I am wanting to calculate the Magnetic properties of Mn-doped GaN nanotube, but problem is how to introduce the spin in doped atoms


Highest Regards

Title: Re: Magnetic properties
Post by: kstokbro on July 30, 2013, 09:48

This is done in a similar way as for any other system.
Define the geometry of the doped system, select a spin polarized functional, and set the initial spin,
check the tutorials:
http://www.quantumwise.com/documents/tutorials/latest/GrapheneBloch/index.html/
http://www.quantumwise.com/documents/tutorials/latest/Fe-MgO-Fe/index.html/
http://www.quantumwise.com/publications/tutorials/mini-tutorials/94-transmission-spectrum-of-a-spin-polarized-atomic-chain

With ATK-13.8 you can also do the non-collinear calculations, later this month we will release a beta version with some tutorials.