Rashba splitting in polar-nonpolar sandwich heterostructure : A DFT Study
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| Format: | Preprint |
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2023
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| _version_ | 1866910520808833024 |
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| author | Bhattacharya, Sanchari Datta, Sanjoy |
| author_facet | Bhattacharya, Sanchari Datta, Sanjoy |
| contents | In this study, we employ density functional theory (DFT) based first-principles calculations to investigate the spin-orbit effects in the electronic structure of a polar-nonpolar sandwich heterostructure namely LAO$_{2.5}$/STO$_{5.5}$/LAO$_{2.5}$. Our focus on the Ti-3d bands reveals an inverted ordering of the STO-$\rm t_{2g}$ orbital near the n-type interface, consistent with earlier experimental work. In contrast, toward the p-type interface, the orbital ordering aligns with the natural ordering of STO orbitals, influenced by crystal field splitting. Interestingly, we have found a strong inter-orbital coupling between $t_{2g}$ and $e_g$ orbital, which has not been reported earlier in $\rm SrTiO_3$ based 2D system. Additionally, our observations highlight that the cubic Rashba splitting in this system surpasses the linear Rashba splitting, contrary to experimental findings. This comprehensive analysis contributes to a refined understanding of the role of orbital mixing in Rashba splitting in the sandwich oxide heterostructures. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2311_14787 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Rashba splitting in polar-nonpolar sandwich heterostructure : A DFT Study Bhattacharya, Sanchari Datta, Sanjoy Materials Science In this study, we employ density functional theory (DFT) based first-principles calculations to investigate the spin-orbit effects in the electronic structure of a polar-nonpolar sandwich heterostructure namely LAO$_{2.5}$/STO$_{5.5}$/LAO$_{2.5}$. Our focus on the Ti-3d bands reveals an inverted ordering of the STO-$\rm t_{2g}$ orbital near the n-type interface, consistent with earlier experimental work. In contrast, toward the p-type interface, the orbital ordering aligns with the natural ordering of STO orbitals, influenced by crystal field splitting. Interestingly, we have found a strong inter-orbital coupling between $t_{2g}$ and $e_g$ orbital, which has not been reported earlier in $\rm SrTiO_3$ based 2D system. Additionally, our observations highlight that the cubic Rashba splitting in this system surpasses the linear Rashba splitting, contrary to experimental findings. This comprehensive analysis contributes to a refined understanding of the role of orbital mixing in Rashba splitting in the sandwich oxide heterostructures. |
| title | Rashba splitting in polar-nonpolar sandwich heterostructure : A DFT Study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2311.14787 |