QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: albatross on October 29, 2012, 12:26

Title: Can ATK deal with Kondo effecct?
Post by: albatross on October 29, 2012, 12:26

  I have simulated the spin electronic transport of a carbon chain ( a small number of carbon atoms). But the spin-polarized DFT theory treats spin-up and spin-down populations separately on the mean-field level and this approximation is too rough neglecting fluctuations between different spin polarization. The Kondo effect maybe exsit in the carbon chain, so can the results simulated by atk make sense?

Title: Re: Can ATK deal with Kondo effecct?
Post by: zh on October 29, 2012, 13:30

The ordinary spin-polarized DFT may be not a good technique to study the Kondo effect.

Please check the work by Tosatti's group:
http://prl.aps.org/abstract/PRL/v108/i20/e206807
http://iop.vast.ac.vn/theor/conferences/smr2081/files/Tosatti_nanocontacts.pdf