Publications using sisl

The sisl tool-suite has been used one way or the other in the listed publications below.

Please help maintaining the list complete via a pull request or by writing an email to nickpapior AT

  1. CA. Pantis-Simut, et al., Nanomaterials 12, 3650 (2022)

  2. D. Li, et al., Negative Differential Resistance in Spin-Crossover Molecular Devices, J. Phys. Chem. Lett. 13, 7514-7520

  3. N. Papior, S. Leitherer, M. Brandbyge, Simple approach to current-induced bond weakening in ballistic conductors, Physical Review B, 106, 155401 (2022)

  4. J.G. Fallaque, S. Rodriguez-Gonzalez, F. Martin, C. Diaz, Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes, Journal of Physics: Condensed Matter, 34, 435901 (2022)

  5. EA. Haidar, S.A. Tawfik, C. Stampfl, Twist-Dependent Electron Charge Transfer and Transport in Phosphorene–Graphene Heterobilayers, Journal of Physical Chemistry C, 46, 25886 (2021)

  6. M. Tenorio, et al., Atomically Sharp Lateral Superlattice Heterojunctions Built-in Nitrogen-doped Nanoporous Graphene, Advanced Materials, (2022)

  7. G. Yu, et al., Interlayer hybridization in graphene quasicrystal and other bilayer graphene systems, Physical Review B, 105, 125403 (2022)

  8. T. Wang, et al., Magnetic interactions between radical pairs in chiral graphene nanoribbons, Nano Lett. 22, 164-171 (2022)

  9. J. Hieulle, et al., On-surface synthesis and collective spin excitations of a triangulene-based nanostar Angew. Chem. Int. Ed. 60, 25224-25229 (2021)

  10. A. Pezo, et al., Manipulation of spin transport in graphene/transition metal dichalcogenide heterobilayers upon twisting, 2D Materials, 9, 015008 (2021)

  11. J. Tong, et al., Breaking the symmetry of spin-sublattices in antiferromagnet by interfacial tailoring in the L10-MnPt/NaCl/Fe junction, Applied Physics Letter, 119, 172401 (2021)

  12. I. Alcon, N. Papior, G. Calogero, F. Vines, P. Gamallo, M. Brandbyge, Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride, J. Phys. Chem. Lett. 12, 11220 (2021)

  13. N. Wittemeier, M.J. Verstraete, P. Ordejón, Z. Zanolli, Interference effects in one-dimensional moiré crystals, Carbon 186, 416 (2021)

  14. M. Mohr, A. Weismann, D. Li, M. Brandbyge, R. Berndt, Current shot noise in atomic contacts: Fe and FeH2 between Au electrodes Physical Review B 104, 115431 (2021)

  15. J. Zhang, E.P. Fahrenthold, Spin current distribution in antiferromagnetic zigzag graphene nanoribbons under transverse electric fields, Scientific Reports 1, 17088 (2021)

  16. I. Alcon, G. Calogero, N. Papior, M. Brandbyge, Electrochemical Control of Charge Current Flow in Nanoporous Graphene, Advanced Functional Materials, 2104031 (2021)

  17. J. Li, et al., Topological phase transition in chiral graphene nanoribbons: from edge bands to end states, Nature Communications 12, 5538 (2021)

  18. D. Li, J.L. Bertelsen, N. Papior, A. Smogunov, M. Brandbyge, Surface states and related quantum interference in ab initio electron transport, Physical Review Research 3, 033017 (2021)

  19. S.A. Sozykin, GUI4dft — A SIESTA oriented GUI, Computer Physics Communication 262, 107843 (2021)

  20. F. Gao, Y. Zhang, L. He, S. Gao, M. Brandbyge, Control of the local magnetic states in graphene with voltage and gating, Physical Review B 103, L241402 (2021)

  21. J.M. Marmolejo-Tejada, A. Jaramillo-Botero, Four-terminal graphene nanoribbon sensor devices: In-silico design and characterization, Computational Materials Science 196, 110506 (2021)

  22. D. Perera and J. Rohrer, Semi-analytical approach to transport gaps in polycrystalline graphene Nanoscale 13, 7709 (2021)

  23. B. Focassio, G.R. Schleder, M. Costa, A. Fazzio, C. Lewenkopf, Structural and electronic properties of realistic two-dimensional amorphous topological insulators, 2D Materials 8, 2 (2021).

  24. J. Tong, F. Luo, L. Ruan, G. Qin, L. Zhou, F. Tian, X. Zhang, High and reversible spin polarization in a collinear antiferromagnet, Applied Physics Review, 7, 031405 (2020)

  25. A. Garcia, et al., Siesta: Recent developments and applications, J. Chem. Phys. 152, 204108 (2020)

  26. N. Papior, G. Calogero, S. Leitherer, M. Brandbyge, Removing all periodic boundary conditions: Efficient non-equilibrium Green’s function calculations Physical Review B 100, 195417 (2019)

  27. S. Sanz, P. Brandimarte, G. Giedke, D. Sanchez-Portal, T. Frederiksen, Crossed graphene nanoribbons as beam splitters and mirrors for electron quantum optics, Physical Review B 102, 035436 (2020)

  28. J. Li, S. Sanz, J. Castro-Esteban, M. Vilas-Varela, N. Friedrich, T. Frederiksen, D. Pena, J.I. Pascual, Uncovering the Triplet Ground State of Triangular Graphene Nanoflakes Engineered with Atomic Precision on a Metal Surface, Physical Review Letters 124, 177201 (2020)

  29. T. Schmitt, S. Bourelle, N. Tye, G. Soavi, A.D. Bond, S. Feldmann, T. Boubacar, C. Katan, J. Even, S.E. Dutton, F. Deschler, Control of Crystal Symmetry Breaking with Halogen-Substituted Benzylammonium in Layered Hybrid Metal-Halide Perovskites, Journal of the American Chemical Society 142, 11 (2020)

  30. J. Brand, S. Leitherer, N. Papior, N. Neel, Y. Lei, M. Brandbyge and J. Kroger, Nonequilibrium Bond Forces in Single-Molecule Junctions, Nano Letters 19 11 (2019)

  31. F. Schindler, M. Brzezinska, W.A. Benalcazar, M. Iraola, A. Bouhon, S.S. Tsirkin, M.G. Vergniory, T. Neupert, Fractional corner charges in spin-orbit coupled crystals, Physical Rev. Research 1, 033074 (2019)

  32. G. Singh, K. Kumar, R.K. Moudgil, Alloying-induced Spin Seebeck Effect and Spin Figure of Merit in Pt-based Bimetallic Atomic Wires of Noble Metals, Physical Chemistry Chemical Physics 21 20965 (2019)

  33. L. Oroszlány, J. Ferrer, A. Deak, L. Udvardi and L. Szunyogh, Exchange interactions from a nonorthogonal basis set: From bulk ferromagnetsto the magnetism in low-dimensional graphene systems, Physical Review B 99, 224412 (2019)

  34. G. Calogero, I. Alcon, N. Papior, A-P Jauho, M. Brandbyge, Quantum interference engineering of nanoporous graphene for carbon nanocircuitry, Journal of the American Chemical Society 141 (2019)

  35. S. Leitherer, N. Papior, M. Brandbyge, Current-induced atomic forces in gated graphene nanoconstrictions, Physical Review B 100, 035415 (2019)

  36. G. Singh, K. Kumar, B. Singh, R.K. Moudgil, Ballistic phonon thermal transport across nano-junctions on aluminum and platinum nanowires, AIP Conference Proceedings 2093, 020029 (2019)

  37. G. Calogero, N. Papior, M. Koleini, M.H.L. Larsen and M. Brandbyge, Multi-scale approach to first-principles electron transport beyond 100 nm, Nanoscale 11, 6153 (2019)

  38. G. Singh, K. Kumar and R.K. Moudgil, On topology-tuned thermoelectric properties of noble metal atomic wires, Physica E: Low-dimensional Systems and Nanostructures 109, 114 (2019)

  39. J. Li, S. Sanz, M. Corso, D.J. Choi, D. Pena, T. Frederiksen and J.I. Pascual, Single spin localization and manipulation in graphene open-shell nanostructures, Nature Communications 10, 200 (2019)

  40. G. Calogero, N. Papior, B. Kretz, A. Garcia-Lekue, T. Frederiksen and M. Brandbyge, Electron Transport in Nanoporous Graphene: Probing the Talbot Effect, Nano Letters 19, 1 (2019)

  41. D. Perera and J. Rohrer, Structure sensitivity of electronic transport across graphene grain boundaries, Physical Review B 98, 155432 (2018)

  42. Z. Nourbakhsh and R. Asgari, Phosphorene as nanoelectromechanical material, Physical Review B 98, 125427 (2018)

  43. G. Calogero, N. Papior, P. Bøggild and M. Brandbyge, Large-scale tight-binding simulations of quantum transport in ballistic graphene, Journal of Physics: Condensed Matter, 36, 36 (2018)

  44. B. Fülöp, Z. Tajkov, J. Pető, P. Kun, J. Koltai, L. Oroszlány, E. Tóvári, H. Murakawa, Y. Tokura, S. Bordács, L. Tapasztó and S. Csonka, Exfoliation of single layer BiTeI flakes, 2D Materials 5, 3 (2018).

  45. Z. Nourbakhsh and R. Asgari, Charge transport in doped zigzag phosphorene nanoribbons, Physical Review B 97, 235406 (2018)

  46. N. Papior, G. Calogero and M. Brandbyge, Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures, Journal of Physics: Condensed Matter 30, 25 (2018)

  47. C. Moreno, M. Vila-Varela, B. Kretz, A. Garcia-Lekue, M.V. Costache, M. Paradinas, M. Panighel, G. Ceballos, S.O. Valenzuela, D. Pena and A.M. Mugarza, Bottom-up synthesis of multifunctional nanoporous graphene, Science 360, 6385 (2018)

  48. P. Bøggild, J.M. Caridad, C. Stampfer, G. Calogero, N.R. Papior and M. Brandbyge, A two-dimensional Dirac fermion microscope, Nature Communications 8, 15783 (2017)

  49. P. Brandimarte, M. Engelund, N. Papior, A. Garcia-Lekue, T. Frederiksen and D. Sanchez-Portal, A tunable electronic beam splitter realized with crossed graphene nanoribbons, Journal of Chemical Physics 146, 092318 (2017)

  50. V. Obersteiner, G. Huhs, N. Papior and E. Zojer, Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters, Nano Letters 17, 12 (2017)

  51. T. Groizard, N.R. Papior, B. Le Guennic, V. Robert and M. Kepenekian, Enhanced Cooperativity in Supported Spin-Crossover Metal-Organic Frameworks, Journal of Physical Chemistry Letters 8, 3415 (2017)

  52. N. Papior, N. Lorente, T. Frederiksen, A. Garcia and M. Brandbyge, Improvements on non-equilibrium and transport Green function techniques: The next-generation TranSiesta, Computer Physics Communications 212, 8 (2017)

arXiv publications

These publications are as far as we know in the review process.

  • D. Weckbecker, M. Fleischmann, R. Gupta, W. Landgraf, S. Leitherer, O. Pankratov, S. Sharma, V. Meded, S. Shallcross, Moiré ordered current loops in the graphene twist bilayer, 1901.04712

  • Y. Guan, O.V. Yazyev, Electronic transport in graphene with out-of-plane disorder, 2210.16629