Interatomic spin-orbit coupling in atomic orbital-based tight-binding models
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866910526867505152 |
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| author | Kato, Masaki Ogata, Masao |
| author_facet | Kato, Masaki Ogata, Masao |
| contents | Interatomic hopping mediated by spin-orbit coupling (SOC) entangles spin, orbital and sublattice degrees of freedom of electrons, leading to the emergence of intriguing phenomena such as novel topological insulators and exotic spin-dependent transport including chirality-induced spin selectivity (CISS). Despite these effects, a comprehensive microscopic formalism to describe the spin-dependent hopping remains insufficiently established. In this study, we systematically investigate SOC hopping by analytically deriving the hopping integrals within a two-center approximation based on atomic orbitals. Introducing independent parameters, or extended Slater-Koster symbols, that characterize SOC hopping, we explicitly determine the form of the hopping for $s$, $p$ and $d$ orbitals in the arbitrary hopping directions. Our formalism is then implemented in tight-binding models on several lattices. Furthermore, we examine the effect of SOC on band dispersion by employing a multipole decomposition for the SOC Hamiltonian, providing a fundamental understanding of SOC-induced phenomena. In particular, we derive an explicit expression for the SOC Hamiltonian that causes unique spin splitting in chiral systems by considering a triangular helical chain. Most importantly, the obtained SOC Hamiltonian does not contain a term that has the symmetry of electric toroidal monopole $G_0$ but rather an electric toroidal quadrupole $G_u$, which is the origin of chirality in this case. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2407_09951 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Interatomic spin-orbit coupling in atomic orbital-based tight-binding models Kato, Masaki Ogata, Masao Materials Science Interatomic hopping mediated by spin-orbit coupling (SOC) entangles spin, orbital and sublattice degrees of freedom of electrons, leading to the emergence of intriguing phenomena such as novel topological insulators and exotic spin-dependent transport including chirality-induced spin selectivity (CISS). Despite these effects, a comprehensive microscopic formalism to describe the spin-dependent hopping remains insufficiently established. In this study, we systematically investigate SOC hopping by analytically deriving the hopping integrals within a two-center approximation based on atomic orbitals. Introducing independent parameters, or extended Slater-Koster symbols, that characterize SOC hopping, we explicitly determine the form of the hopping for $s$, $p$ and $d$ orbitals in the arbitrary hopping directions. Our formalism is then implemented in tight-binding models on several lattices. Furthermore, we examine the effect of SOC on band dispersion by employing a multipole decomposition for the SOC Hamiltonian, providing a fundamental understanding of SOC-induced phenomena. In particular, we derive an explicit expression for the SOC Hamiltonian that causes unique spin splitting in chiral systems by considering a triangular helical chain. Most importantly, the obtained SOC Hamiltonian does not contain a term that has the symmetry of electric toroidal monopole $G_0$ but rather an electric toroidal quadrupole $G_u$, which is the origin of chirality in this case. |
| title | Interatomic spin-orbit coupling in atomic orbital-based tight-binding models |
| topic | Materials Science |
| url | https://arxiv.org/abs/2407.09951 |