QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on October 1, 2014, 08:48

Title: Magnetic moment in ZGNR -reg
Post by: GJK on October 1, 2014, 08:48

Hi,

How to calculate the magnetic moment in the case of  zgnr  with and without spin polarisation???

Title: Re: Magnetic moment in ZGNR -reg
Post by: Umberto Martinez on October 1, 2014, 11:52

use Mulliken population http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.mullikenpopulation.html

check for example the Magnetic MOment section here
http://quantumwise.com/publications/tutorials/item/501-semicore-pseudopotential-for-vanadium

Title: Re: Magnetic moment in ZGNR -reg
Post by: GJK on December 1, 2014, 16:30

As said in the tutorial for vanadim http://quantumwise.com/publications/tutorials/item/501-semicore-pseudopotential-for-vanadium, I calculated the magnetic moment for all the atoms of  system and determined the net magnetic momet.

1.spin polarised zgnr= 0 (mu B)
2.molecule adsorbed on spin polarised zgnr  = -0.963 (mu B)??? Can the total magnetic moment be negative??? (or) is this the confirmation for AFM state in ZGNR. The spin polarisation was done according to the tutorial given.

Your assistance is appreciable.