QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on September 18, 2015, 14:08

Title: Black phophorous TB parameters
Post by: ams_nanolab on September 18, 2015, 14:08

Can the TB parameters for black phosphorous published in http://arxiv.org/pdf/1404.0618v2.pdf be implemented in ATK?

Title: Re: Black phophorous TB parameters
Post by: zh on September 19, 2015, 08:40

The tight-binding model (model Hamiltonian) used in that paper is slightly different the semi-empirical tight-binding mode (extended Hückel method and Slater-Koster method). In the former case, the TB parameters are usually obtained by the  maximally localized Wannier functions of first-principles calculations. For the latter cases, the parameters are usually obtained by the fitting procedure. 

You can't use the TB parameters of that paper to ATK.