- Open Access
Edge-spin tilt and bound states in curved multiorbital graphene nanoribbons: Dominant role of bands
Phys. Rev. B 113, 094115 – Published 31 March, 2026
DOI: https://doi.org/10.1103/kfjj-nftm
Abstract
Intrinsic spin-orbit coupling (SOC) in graphene is dominated by the orbitals, and hence, effective three orbital models with and orbitals faithfully reproduce the nontrivial band structure of the low-energy bands. However, bending and deformation are commonly described in the literature in terms of the - and -band orbitals, owing to the assumption that the rather empty orbitals have a marginal effect. We show in this work that the role of orbitals is critical not only to determine spin-orbit gaps but also to account for curvature-induced spin splitting. Here we employ a multiorbital tight-binding model including the , , and five orbitals of bent graphene nanoribbons with zigzag edges. We scrutinize the effects of the or orbitals on the intrinsic SOC splitting and on the curvature-induced Rashba-type SOC due to the onset of orbital hybridization. Whereas the former causes the edge spin to align in the direction perpendicular to the graphene plane, the latter imposes an in-plane quantization. We find that the critical curvature to observe this in-plane quantization is increased by more than 100% when the effect of the orbitals is included, highlighting their importance. Moreover, we encounter localized bound states under sinusoidal corrugation, owing to an effective bending-induced gauge potential, which leads to a pseudomagnetic field and subsequent Landau quantization. We stress that our findings highlight the importance of orbitals in the theoretical modeling of spintronic devices and experiments in graphene-based nanostructures.
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References (54)
- K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, M. I. Katsnelson, I. V. Grigorieva, S. V. Dubonos, and A. A. Firsov, Two-dimensional gas of massless Dirac fermions in graphene, Nature (London) 438, 197 (2005).
- K. S. Novoselov, D. Jiang, F. Schedin, T. J. Booth, V. V. Khotkevich, S. V. Morozov, and A. K. Geim, Two-dimensional atomic crystals, Proc. Natl. Acad. Sci. USA 102, 10451 (2005).
- C. L. Kane and E. J. Mele, Quantum spin Hall effect in graphene, Phys. Rev. Lett. 95, 226801 (2005).
- C. L. Kane and E. J. Mele, Z2 topological order and the quantum spin Hall effect, Phys. Rev. Lett. 95, 146802 (2005).
- J. Brede, N. Merino-Díez, A. Berdonces-Layunta, S. Sanz, A. Domínguez-Celorrio, J. Lobo-Checa, M. Vilas-Varela, D. Peña, T. Frederiksen, J. I. Pascual, D. G. de Oteyza, and D. Serrate, Detecting the spin-polarization of edge states in graphene nanoribbons, Nat. Commun. 14, 6677 (2023).
- T. Naimer and J. Fabian, Twist-angle dependent proximity induced spin-orbit coupling in graphene/topological insulator heterostructures, Phys. Rev. B 107, 195144 (2023).
- L. Sun, L. Rademaker, D. Mauro, A. Scarfato, A. Pásztor, I. Gutiérrez-Lezama, Z. Wang, J. Martinez-Castro, A. F. Morpurgo, and C. Renner, Determining spin-orbit coupling in graphene by quasiparticle interference imaging, Nat. Commun. 14, 3771 (2023).
- Y. Wang, X. Zhao, L. Yao, H. Liu, P. Cheng, Y. Zhang, B. Feng, F. Ma, J. Zhao, J. Sun, K. Wu, and L. Chen, Orientation-selective spin-polarized edge states in monolayer , Nat. Commun. 15, 10916 (2024).
- J. Gu, J. Hu, and W. Zhang, Enhancing spin–orbit coupling in high-mobility graphene by introducing chiral space curvature, New J. Phys. 23, 043031 (2021).
- L. Xu, K. Xu, Z. Li, and C. Li, Edge-channel transport and spin-polarized interface states in folded graphene ribbons, Results Phys. 61, 107729 (2024).
- S. Jiang, L. Sun, H. Zhan, Z. Zheng, X. Peng, and C. Lü, Bending behavior of diamane and twisted bilayer graphene: Insights from four-point bending deformation, Thin-Walled Struct. 195, 111415 (2024).
- J. Wang, A. Khosravi, A. Silva, M. Fabrizio, A. Vanossi, and E. Tosatti, Bending stiffness collapse, buckling, topological bands of freestanding twisted bilayer graphene, Phys. Rev. B 108, L081407 (2023).
- H. Rezaei and A. Phirouznia, Modified spin-orbit couplings in uniaxially strained graphene, Eur. Phys. J. B 91, 295 (2018).
- F. Guinea, Charge distribution and screening in layered graphene systems, Phys. Rev. B 75, 235433 (2007).
- A. Isacsson, L. M. Jonsson, J. M. Kinaret, and M. Jonson, Electronic superlattices in corrugated graphene, Phys. Rev. B 77, 035423 (2008).
- K.-i. Sasaki, S. Murakami, and R. Saito, Gauge field for edge state in graphene, J. Phys. Soc. Jpn. 75, 074713 (2006).
- L. Brey and H. A. Fertig, Emerging zero modes for graphene in a periodic potential, Phys. Rev. Lett. 103, 046809 (2009).
- M. Barbier, P. Vasilopoulos, and F. M. Peeters, Extra Dirac points in the energy spectrum for superlattices on single-layer graphene, Phys. Rev. B 81, 075438 (2010).
- M. Aidelsburger, S. Nascimbene, and N. Goldman, Artificial gauge fields in materials and engineered systems, C. R. Phys. 19, 394 (2018).
- C. Chappert, A. Fert, and F. N. Van Dau, The emergence of spin electronics in data storage, Nat. Mater. 6, 813 (2007).
- M. Ishigami, J. H. Chen, W. G. Cullen, M. S. Fuhrer, and E. D. Williams, Atomic structure of graphene on , Nano Lett. 7, 1643 (2007).
- P. Miao, J. Wang, C. Zhang, M. Sun, S. Cheng, and H. Liu, Graphene nanostructure-based tactile sensors for electronic skin applications, Nano-Micro Lett. 11, 71 (2019).
- J. C. Meyer, A. K. Geim, M. I. Katsnelson, K. S. Novoselov, T. J. Booth, and S. Roth, The structure of suspended graphene sheets, Nature (London) 446, 60 (2007).
- Z.-T. Huang, K.-B. Hong, R.-K. Lee, L. Pilozzi, C. Conti, J.-S. Wu, and T.-C. Lu, Pattern-tunable synthetic gauge fields in topological photonic graphene, Nanophotonics 11, 1297 (2022).
- E. Stolyarova, K. T. Rim, S. Ryu, J. Maultzsch, P. Kim, L. E. Brus, T. F. Heinz, M. S. Hybertsen, and G. W. Flynn, High-resolution scanning tunneling microscopy imaging of mesoscopic graphene sheets on an insulating surface, Proc. Natl. Acad. Sci. USA 104, 9209 (2007).
- J. C. Meyer, A. K. Geim, M. I. Katsnelson, K. S. Novoselov, D. Obergfell, S. Roth, C. Girit, and A. Zettl, On the roughness of single- and bi-layer graphene membranes, Solid State Commun. 143, 101 (2007).
- D. Bischoff, M. Eich, A. Varlet, P. Simonet, H. C. Overweg, K. Ensslin, and T. Ihn, Graphene nano-heterostructures for quantum devices, Mater. Today 19, 375 (2016).
- C.-C. Hsu, M. L. Teague, J.-Q. Wang, and N.-C. Yeh, Nanoscale strain engineering of giant pseudo-magnetic fields, valley polarization, and topological channels in graphene, Sci. Adv. 6, eaat9488 (2020).
- O. L. Berman, R. Y. Kezerashvili, Y. E. Lozovik, and K. G. Ziegler, Strain-induced quantum Hall phenomena of excitons in graphene, Sci. Rep. 12, 2950 (2022).
- M. A. H. Vozmediano, M. I. Katsnelson, and F. Guinea, Gauge fields in graphene, Phys. Rep. 496, 109 (2010).
- C. De Beule, R. Smeyers, W. N. Luna, E. J. Mele, and L. Covaci, Elastic screening of pseudogauge fields in graphene, Phys. Rev. Lett. 134, 046404 (2025).
- M. C. Santos, E. Lora da Silva, T. Yang, A. M. L. Lopes, and J. P. Araújo, Strain-induced effects of topological deformed graphene, J. Magn. Magn. Mater. 540, 168429 (2021).
- D.-H. Kang, H. Sun, M. Luo, K. Lu, M. Chen, Y. Kim, Y. Jung, X. Gao, S. J. Parluhutan, J. Ge, S. W. Koh, D. Giovanni, T. C. Sum, Q. J. Wang, H. Li, and D. Nam, Pseudo-magnetic field-induced slow carrier dynamics in periodically strained graphene, Nat. Commun. 12, 5087 (2021).
- Y.-N. Ren, Y.-C. Zhuang, Q.-F. Sun, and L. He, Magnetic-field-tunable valley-contrasting pseudomagnetic confinement in graphene, Phys. Rev. Lett. 129, 076802 (2022).
- S. Konschuh, M. Gmitra, and J. Fabian, Tight-binding theory of the spin-orbit coupling in graphene, Phys. Rev. B 82, 245412 (2010).
- D. Huertas-Hernando, F. Guinea, and A. Brataas, Spin-orbit coupling in curved graphene, fullerenes, nanotubes, and nanotube caps, Phys. Rev. B 74, 155426 (2006).
- D. Gosálbez-Martínez, J. J. Palacios, and J. Fernández-Rossier, Spin-orbit interaction in curved graphene ribbons, Phys. Rev. B 83, 115436 (2011).
- G. A. Steele, F. Pei, E. A. Laird, J. M. Jol, H. B. Meerwaldt, and L. P. Kouwenhoven, Large spin-orbit coupling in carbon nanotubes, Nat. Commun. 4, 1573 (2013).
- K. Lendi, Extension of the Slater-Koster tables for tight-binding calculations to electrons, Phys. Rev. B 9, 2433 (1974).
- J. C. Slater and G. F. Koster, Simplified LCAO method for the periodic potential problem, Phys. Rev. 94, 1498 (1954).
- S. Konschuh, M. Gmitra, D. Kochan, and J. Fabian, Theory of spin-orbit coupling in bilayer graphene, Phys. Rev. B 85, 115423 (2012).
- S. Konschuh, Spin-orbit coupling effects: From graphene to graphite, Ph.D. thesis, University Regensburg, 2011.
- J. Sichau, M. Prada, T. Anlauf, T. J. Lyon, B. Bosnjak, L. Tiemann, and R. H. Blick, Resonance microwave measurements of an intrinsic spin-orbit coupling gap in graphene: A possible indication of a topological state, Phys. Rev. Lett. 122, 046403 (2019).
- C. D. H. Chisholm, Group Theoretical Techniques in Quantum Chemistry (Academic, London/New York, 1976).
- K. N. Kudin, G. E. Scuseria, and B. I. Yakobson, F, BN, and C nanoshell elasticity from ab initio computations, Phys. Rev. B 64, 235406 (2001).
- K. Wakabayashi, K.-i. Sasaki, T. Nakanishi, and T. Enoki, Electronic states of graphene nanoribbons and analytical solutions, Sci. Technol. Adv. Mater. 11, 054504 (2010).
- G. Czycholl, Theoretische Festkörperphysik Band 1 (Springer Spektrum, Berlin Heidelberg, 2016).
- I. N. Bronstein, H. Mühlig, G. Musiol, and K. A. Semendjajew, Taschenbuch der Mathematik, edited by H. Deutsch (Verlag Europa-Lehrmittel, 2016).
- F. Azizi and H. Rezania, Spin-orbit tuned optoelectronics in magnetized germanene, Results Phys. 77, 108443 (2025).
- M. Slota, A. Keerthi, W. K. Myers, E. Tretyakov, M. Baumgarten, A. Ardavan, H. Sadeghi, C. J. Lambert, A. Narita, K. Müllen, and L. Bogani, Magnetic edge states and coherent manipulation of graphene nanoribbons, Nature (London) 557, 691 (2018).
- A. M. Elena and M. Meister, Automatic generation of matrix element derivatives for tight binding models, Phys. Rev. B 72, 165107 (2005).
- R. R. Sharma, General expressions for reducing the Slater-Koster linear combination of atomic orbitals integrals to the two-center approximation, Phys. Rev. B 19, 2813 (1979).
- A. V. Podolskiy and P. Vogl, Compact expression for the angular dependence of tight-binding Hamiltonian matrix elements, Phys. Rev. B 69, 233101 (2004).
- A. Urban, Environment-dependent crystal-field tight-binding based on density-functional theory, Ph.D. thesis, Friedrich-Alexander-Universität Erlangen-Nürnberg, 2012.