ali73366150
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2020-04-20 19:51:19
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.
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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.
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ali73366150 created new topic Chern Number Calculations.
2019-09-03 10:37:42
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.
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ali73366150 replied in topic Chern Number Calculations.
2019-06-20 10:38:16
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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