[Pw_forum] How can I extract hopping parameters from the output of wannier90

[Giovanni Pizzi]

Dear Pang,
just a comment on my previous message: I was thinking to the Hamiltonian in k space, but actually reading more carefully your message, I think you meant the Hamiltonian in real space.

In which system do you find imaginary components in the off-diagonal matrix elements between WF? Did you check if your Wannier functions were converged and real? Do you have spin-orbit in your Hamiltonian?

In case, we can continue this discussion on the Wannier mailing-list, that I think is more suited to this topic.

Giovanni



On 12 Oct 2014, at 21:28, Giovanni Pizzi wrote:

While the Slater-Koster parameters are real, the Hamiltonian matrix elements are complex.
You should study how to build a tight-binding Hamiltonian; one good point to start is the original paper by Slater and Koster http://journals.aps.org/pr/abstract/10.1103/PhysRev.94.1498
or you can check many solid-state books or any other resource on tight-binding.

Best,
Giovanni

--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124





On 11 Oct 2014, at 14:35, Pang Rui wrote:

Dear all
Wannier functions were used in many papers to construct a tight binding
model. The off diaganalization matrix elements were interpreted as the
hopping parameters. However, I found that in most of the times, these
elements were complex numbers. How can I related these complex numbers to
real numbers to parameter a TB model?

Best wishes!
Pang Rui
--
PostDoc
Department of Physics, South University of Science and Technology of China
Shenzhen, Guangdong, PRC, 518500
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