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

  1. 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)

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

  3. 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)

  4. 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)

  5. 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)

  6. 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)

  7. 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 (2019)

  8. 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)

  9. 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 (2019)

  10. 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)

  11. 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)

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

  13. 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)

  14. 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)

  15. 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)

  16. 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)

  17. 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)

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

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

  20. 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)

  21. 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).

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

  23. 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)

  24. 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)

  25. 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)

  26. 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)

  27. 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)

  28. 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)

  29. 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.

  • B. Focassio, G.R. Schleder, M. Costa, A. Fazzio, C. Lewenkopf, Structural and electronic properties of realistic two-dimensional amorphous topological insulators, 2010.14239

  • 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