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2019-11-27 10:54:41

Hi, I have calculated Z2 invariant for a doped Na3Bi semimetal. The node calculation shows that it has 2 Dirac nodes symmetrically placed about G point on the k3 axis at the Fermi energy. So I was expecting Z2 to be non-zero only in the k3 =0 plane. But WT calculation shows that Z2 is also non-zero... Read more

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2019-07-05 13:06:01

Hi, I am interested to calculate nodes of Na3Bi Dirac semimetals. It produces expected result, two Dirac nodes and zero chirality, when I use conventional unit cell. But I am trying to calculate what happens to the nodes when I add impurity. So I created a 1 × 1 × 2 supercell and added an im... Read more

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2019-07-11 16:46:09

Yes, there is no Weyl node for inversion symmetric system. In fact, when I add impurities in a supercell by preserving inversion symmetry, I get the expected result. But you might be right that symmetry is broken in the Wannier TB model. I will check if it solves the problem. Thanks for the suggesti... Read more

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2019-07-05 17:05:25

Most of the nodes are above the Fermi level (0.2 eV or more) and at general k-points, not close to any high symmetry axes. So it is not easy to see from the bandstructure. We are checking the ones that are close to the Fermi level, which are probably more relevant for the physics. For me the most co... Read more

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2019-07-05 14:27:58

Hi QuanSheng, Thank you for your quick reply. I also thought about band folding but I don't know if I can separate their contribution. I also have done another calculation with the same supercell but added 2 impurity atoms such that inversion symmetry is preserved (so it is still a Dirac semimetal... Read more

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2019-07-05 13:06:01

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