QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: run on January 9, 2012, 14:44

Title: spin charge densities and partial charge densities
Post by: run on January 9, 2012, 14:44

How can I get the partial charge densities in the Fig. 4 of reference  (J. Phys. Chem. C 2011, 115, 16644–16651) by using ATK.  If I calculate ‘eigenstates’ of Gamma point using ATK , is it partial charge densities?

Moreover,in ATK, how can I get real space spin charge densities and partial charge densities at Fermi level for antiferromagnetic 4-ZGNR?

Title: Re: spin charge densities and partial charge densities
Post by: Anders Blom on January 9, 2012, 23:36

Although it's not fully clear from the article how the particular charge density is defined, for a simple system like a 1D nanoribbon I would say that yes, it is essentially the same as the eigenstate at the band extrema.

Title: Re: spin charge densities and partial charge densities
Post by: run on January 10, 2012, 15:31

Thanks! In ATK, is it possible to get real space spin charge densities in a 1D nanoribbon directly? If I calculate ‘electron density’ using ATK, is it real space spin charge densities?

Title: Re: spin charge densities and partial charge densities
Post by: Anders Blom on January 10, 2012, 15:42

Yes, if you give the relevant spin as keyword. Just remember this is not the density at any particular energy, it's THE real-space density.