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 _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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