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ali73366150
2020-04-20 10:27:40
Dear Dr. QuanSheng and all users,
Hope you are well. I was interested to study the topological properties of Chern insulator in 3D structures. Using the Wannier90 and then Wanniertools, I tried to calculate the Chern number of the compounds. I should mention that the band structure calculations with these codes produced expected results of DFT. According to the Wt.in and Wt.out attachment files, Chern numbers for 2 planes (k1=0 and k3=0) are nonzero. Does this mean that the structure under study is a Chern insulator? I request that you, if possible, please check whether the input files are correct or not. Any suggestions are welcome. Please find the attached files.
I would appreciate your prompt response.
Sincerely yours,
Ali Dehghan,
Shiraz university, Iran.
ali73366150
2020-04-20 10:27:40
Dear Dr. QuanSheng and all users,
Hope you are well. I was interested to study the topological properties of Chern insulator in 3D structures. Using the Wannier90 and then Wanniertools, I tried to calculate the Chern number of the compounds. I should mention that the band structure calculations with these codes produced expected results of DFT. According to the Wt.in and Wt.out attachment files, Chern numbers for 2 planes (k1=0 and k3=0) are nonzero. Does this mean that the structure under study is a Chern insulator? I request that you, if possible, please check whether the input files are correct or not. Any suggestions are welcome. Please find the attached files.
I would appreciate your prompt response.
Sincerely yours,
Ali Dehghan,
Shiraz university, Iran.
Dear Dr. QuanSheng and all users,
Hope you are well. I was interested to study the topological properties of a compound in 3D half-Heusler structure. To start, I performed an accurate DFT calculation (with Quantum-Espresso) and extracted the spin-polarized band structure according to the band.pdf attachment file. This figure reveals that one of two spin channel (majority-channel) has two important characteristics: 1) the Dirac behavior in Gamma point and 2) the band inversion of d- and p-orbitals in the ascending order of energy (first the d-states and then the p-states are occupied). As you probably know, these two indications are necessary for a topological (or Chern) insulator. In the following, using the Wannier90 and then Wanniertools, I tried to calculate the Chern number of the compound. I should mention that the band structure calculations with these codes produced expected results. Contrary to my expectation, the chern number became zero. That's why I doubted my calculations. I request that you, if possible, please check whether the input files are correct or not. Any suggestions are welcome. Please find the attached files.
I would appreciate your prompt response.
Sincerely yours,
Ali Dehghan,
Shiraz university, Iran.
ali73366150
2019-06-20 10:44:25
Dear QuanSheng,
Thanks for prompt reply. Please find the attached files and let me know your useful comments.
Best wishes,
Ali
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