QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ramkrishna on November 4, 2012, 06:42

Title: ATK-SE: Slater-Koster Basis Set
Post by: ramkrishna on November 4, 2012, 06:42

Dear Sir,
         In atk-12.2.2, for the metal chalcogenide group only the slater-koster basis set of MoS2 is implemented. Is it possible to implement for others materials (e.g. MoTe2, MoSe2, WS2, WSe2) in the final version of 12.8? It will be then very helpful.

regards
Ramkrishna 

Title: Re: ATK-SE: Slater-Koster Basis Set
Post by: Anders Blom on November 19, 2012, 15:32

If you can provide a reference for such a basis set it would be relatively easy to implement it, provided it has the same structure as our Hückel model. To fit a new parameter set requires more work, but is quite doable and you can in fact do it yourself; you would just need to adjust the relatively few Huckel parameters for the two elements systematically and compare to the DFT band structure.