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- W4363671808 abstract "Spin orbit coupling (SOC) breaks energy degeneracies and produces an energy gap on the linear band crossings of ZrSiSe around the Fermi energy. Klemenz textit{et al.} [{em Phys. Rev. B} {bf 101}, 165121 (2020)] suggested that the relevant energy dispersion of this class of materials is two-dimensional, and that it can be obtained by recourse to silicon orbitals only. Crucially, the relevant energy-degenerate crossings are created by a band-folding procedure in that model. Given that band folding is only {em a choice} for displaying an electronic structure, it does not affect the charge carrier's dynamics {em per se}. We first show that SOC does not induce a band gap on the zero-energy crossings of that model: such gaps appear elsewhere in the first Brillouin zone. We then develop a minimal, qualitative tight binding model for ZrSiSe that has the proper SOC-induced gap openings and electron symmetries. The model relies on the density-functional-theory (DFT) electronic dispersion obtained with a tool in which electronic states are written in terms of localized atomic orbitals [{em J. Phys.: Condens. Matter} {bf 14}, 2745 (2002)]: we remove orbitals gradually, and perform calculations with SOC turned on, to arrive at a minimal set of parameters that include silicon and zirconium atomic orbitals. We are able to determine that the electronic bands due to silicon in previous model lie above the Fermi energy. Our tight binding model with SOC is shown to describe ZrSiSe slabs as well." @default.
- W4363671808 created "2023-04-11" @default.
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- W4363671808 creator A5053443108 @default.
- W4363671808 date "2023-04-06" @default.
- W4363671808 modified "2023-09-27" @default.
- W4363671808 title "Minimal tight-binding model with spin-orbit coupling for the ZrSiSe nodal line Dirac semimetal" @default.
- W4363671808 doi "https://doi.org/10.48550/arxiv.2304.03438" @default.
- W4363671808 hasPublicationYear "2023" @default.
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