Author Topic: Black phophorous TB parameters  (Read 1349 times)

0 Members and 1 Guest are viewing this topic.

Offline ams_nanolab

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 389
  • Country: in
  • Reputation: 11
    • View Profile
Black phophorous TB parameters
« 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?

Offline zh

  • QuantumATK Support
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: Black phophorous TB parameters
« Reply #1 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.