Pillar 4

Published datasets resulting from Pillar 4 "Long-term Integration in the Swiss Scientific Landscape".

10.24435/materialscloud:9a-p9 — Searching for the thinnest metallic wire, by C. Cignarella, D. Campi, N. Marzari
Related MARVEL publication:
- C. Cignarella, D. Campi, N. Marzari, Searching for the thinnest metallic wire, arXiv:2312.16968 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:p1-pr — An overview of the spin dynamics of antiferromagnetic Mn₅Si₃, by N. Biniskos, F. J. dos Santos, M. dos Santos Dias, S. Raymond, K. Schmalzl, P. Steffens, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel
Related MARVEL publication:
- N. Biniskos, F. J. dos Santos, M. d. S. Dias, S. Raymond, K. Schmalzl, P. Steffens, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel, An overview of the spin dynamics of antiferromagnetic Mn₅Si₃, APL Materials 11, 081103 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:h2-x5 — On-surface interchain coupling and skeletal rearrangement of indenofluorene polymers, by Q. Chen, M. Di Giovannantonio, K. Eimre, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Fasel, A. Narita
Related MARVEL publication:
- Q. Chen, M. Di Giovannantonio, K. Eimre, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Fasel, A. Narita, On-Surface Interchain Coupling and Skeletal Rearrangement of Indenofluorene Polymers, Macromolecular Chemistry and Physics 224, 2300345 (2023). [Open Access URL]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:a5-sh — Ambipolar charge transfer of larger fullerenes enabled by the modulated surface potential of h-BN/Rh(111), by M. Bommert, B. Schuler, C. A. Pignedoli, R. Widmer, O. Gröning
Related MARVEL publication:
- M. Bommert, B. Schuler, C. A. Pignedoli, R. Widmer, O. Gröning, Ambipolar charge transfer of larger fullerenes enabled by the modulated surface potential of h-BN/Rh(111), Carbon 216, 118592 (2024). [Open Access URL]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:xn-qr — Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites, by E. Di Lucente, M. Simoncelli, N. Marzari
Related MARVEL publication:
- E. Di Lucente, M. Simoncelli, N. Marzari, Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites, Physical Review Research 5, 033125 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:21-aj — Sterically selective [3+3] cycloaromatization in the on-surface synthesis of nanographenes, by A. Kinikar, X. Wang, M. Di Giovannantonio, J. I. Urgel, P. Liu, K. Eimre, C. A. Pignedoli, S. Stolz, M. Bommert, S. Mishra, Q. Sun, R. Widmer, Z. Qiu, A. Narita, K. Müllen, P. Ruffieux, R. Fasel
Related MARVEL publication:
- A. Kinikar, X. Wang, M. Di Giovannantonio, J. I. Urgel, P. Liu, K. Eimre, C. A. Pignedoli, S. Stolz, M. Bommert, S. Mishra, Q. Sun, R. Widmer, Z. Qiu, A. Narita, K. Müllen, P. Ruffieux, R. Fasel, Sterically Selective [3 + 3] Cycloaromatization in the On-Surface Synthesis of Nanographenes, ACS Nanoscience Au (2023). [Open Access URL]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:vz-7q — Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO₃, by G. Gebreyesus, L. Bastonero, M. Kotiuga, N. Marzari, I. Timrov
Related MARVEL publication:
- G. Gebreyesus, L. Bastonero, M. Kotiuga, N. Marzari, I. Timrov, Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO₃, Physical Review B 108, 235171 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:98-m3 — Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn₅Ge₃, by M. dos Santos Dias, N. Biniskos, F. J. dos Santos, K. Schmalzl, J. Persson, F. Bourdarot, N. Marzari, S. Blügel, T. Brückel, S. Lounis
Related MARVEL publication:
- M. dos Santos Dias, N. Biniskos, F. J. dos Santos, K. Schmalzl, J. Persson, F. Bourdarot, N. Marzari, S. Blügel, T. Brückel, S. Lounis, Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn₅Ge₃, Nature Communications 14, 7321 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:qh-gt — A bridge between trust and control: Computational workflows meet automated battery cycling, by P. Kraus, E. Bainglass, F. F. Ramirez, E. Svaluto-Ferro, L. Ercole, B. Kunz, S. P. Huber, N. Plainpan, N. Marzari, C. Battaglia, G. Pizzi
Related MARVEL publication:
- P. Kraus, E. Bainglass, F. F. Ramirez, E. Svaluto-Ferro, L. Ercole, B. Kunz, S. P. Huber, N. Plainpan, N. Marzari, C. Battaglia, G. Pizzi, A Bridge between Trust and Control: Computational Workflows Meet Automated Battery Cycling, ChemRxiv. Preprint. (2023). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:zh-14 — Ternary oxides of s- and p-block metals for photocatalytic solar-to-hydrogen conversion, by S. Gelin, N. E. Kirchner-Hall, R. R. Katzbaer, M. J. Theibault, Y. Xiong, W. Zhao, M. M. Khan, E. Andrewlavage, P. Orbe, S. M. Baksa, M. Cococcioni, I. Timrov, Q. Campbell, H. Abruña, R. E. Schaak, I. Dabo
Related MARVEL publication:
- S. Gelin, N. E. Kirchner-Hall, R. R. Katzbaer, M. J. Theibault, Y. Xiong, W. Zhao, M. M. Khan, E. Andrewlavage, P. Orbe, S. M. Baksa, M. Cococcioni, I. Timrov, Q. Campbell, H. Abruña, R. E. Schaak, I. Dabo, Ternary oxides of s- and p-block metals for photocatalytic solar-to-hydrogen conversion, arXiv:2303.03332 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:1j-43 — Steering large magnetic exchange coupling in nanographenes near the closed-shell to open-shell transition, by K. Biswas, D. Soler, S. Mishra, Q. Chen, X. Yao, A. Sánchez-Grande, K. Eimre, P. Mutombo, C. Martín-Fuentes, K. Lauwaet, J. M. Gallego, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Miranda, J. I. Urgel, A. Narita, R. Fasel, P. Jelínek, D. Écija
Related MARVEL publication:
- K. Biswas, D. Soler, S. Mishra, Q. Chen, X. Yao, A. Sánchez-Grande, K. Eimre, P. Mutombo, C. Martín-Fuentes, K. Lauwaet, J. M. Gallego, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Miranda, J. I. Urgel, A. Narita, R. Fasel, P. Jelínek, D. Écija, Steering Large Magnetic Exchange Coupling in Nanographenes near the Closed-Shell to Open-Shell Transition, Journal of the American Chemical Society 145, 2968–2974 (2023). [Open Access URL]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:tm-4t — Ultrafast frustration-breaking and magnetophononic driving of singlet excitations in a quantum magnet, by F. Giorgianni, B. Wehinger, S. Allenspach, N. Colonna, C. Vicario, P. Puphal, E. Pomjakushina, B. Normand, C. Rüegg
Related MARVEL publication:
- F. Giorgianni, B. Wehinger, S. Allenspach, N. Colonna, C. Vicario, P. Puphal, E. Pomjakushina, B. Normand, C. Rüegg, Ultrafast frustration breaking and magnetophononic driving of singlet excitations in a quantum magnet, Physical Review B 107, 184440 (2023). [Open Access URL]
  Group(s): Kenzelmann, Pizzi, Rueegg / Project(s): P4, OSP
10.24435/materialscloud:jx-k9 — On‐surface synthesis of edge‐extended zigzag graphene nanoribbons, by A. Kinikar, X. Xu, M. Di Giovannantonio, O. Gröning, K. Eimre, C. A. Pignedoli, K. Müllen, A. Narita, P. Ruffieux, R. Fasel
Related MARVEL publication:
- A. Kinikar, X. Xu, M. D. Giovannantonio, O. Gröning, K. Eimre, C. A. Pignedoli, K. Müllen, A. Narita, P. Ruffieux, R. Fasel, On-Surface Synthesis of Edge-Extended Zigzag Graphene Nanoribbons, Advanced Materials 35, 2306311 (2023). [Open Access URL]
  Group(s): Pignedoli / Project(s): P4
10.24435/materialscloud:he-pv — Phonon self-energy corrections: To screen, or not to screen, by J. Berges, N. Girotto, T. Wehling, N. Marzari, S. Poncé
Related MARVEL publication:
- J. Berges, N. Girotto, T. Wehling, N. Marzari, S. Poncé, Phonon Self-Energy Corrections: To Screen, or Not to Screen, Physical Review X 13, 041009 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:9t-f8 — High-throughput screening of Weyl semimetals, by D. Grassano, N. Marzari, D. Campi
Related MARVEL publication:
- D. Grassano, N. Marzari, D. Campi, High-throughput screening of Weyl semimetals, arXiv:2308.01663 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:90-36 — Automated all-functionals infrared and Raman spectra, by L. Bastonero, N. Marzari
Related MARVEL publication:
- L. Bastonero, N. Marzari, Automated all-functionals infrared and Raman spectra, arXiv:2308.04308 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:x0-yf — Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, by J. Qiao, G. Pizzi, N. Marzari
Related MARVEL publication:
- J. Qiao, G. Pizzi, N. Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, npj Computational Materials 9, 208 (2023). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:gh-7e — Charge fluctuations in the intermediate-valence ground state of SmCoIn₅, by D. W. Tam, N. Colonna, N. Kumar, C. Piamonteze, F. Alarab, V. Strocov, A. Cervellino, T. Fennell, D. J. Gawryluk, E. Pomjakushina, Y. Soh, M. Kenzelmann
Related MARVEL publication:
- D. W. Tam, N. Colonna, N. Kumar, C. Piamonteze, F. Alarab, V. N. Strocov, A. Cervellino, T. Fennell, D. J. Gawryluk, E. Pomjakushina, Y. Soh, M. Kenzelmann, Charge fluctuations in the intermediate-valence ground state of SmCoIn₅, Communications Physics 6, 223 (2023). [Open Access URL]
  Group(s): Kenzelmann, Pizzi / Project(s): P4, OSP
10.24435/materialscloud:fm-za — The rule of four: anomalous stoichiometries of inorganic compounds, by E. Gazzarrini, R. K. Cersonsky, M. Bercx, C. S. Adorf, N. Marzari
Related MARVEL publication:
- E. Gazzarrini, R. K. Cersonsky, M. Bercx, C. S. Adorf, N. Marzari, The rule of four: anomalous stoichiometries of inorganic compounds, arXiv:2307.14742 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:rb-24 — First-principles study of the gap in the spin excitation spectrum of the CrI₃ honeycomb ferromagnet, by T. Gorni, O. Baseggio, P. Delugas, I. Timrov, S. Baroni
Related MARVEL publication:
- T. Gorni, O. Baseggio, P. Delugas, I. Timrov, S. Baroni, First-principles study of the gap in the spin excitation spectrum of the CrI₃ honeycomb ferromagnet, Physical Review B 107, L220410 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:6n-4q — Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI₃ two-dimensional magnets, by P. Delugas, O. Baseggio, I. Timrov, S. Baroni, T. Gorni
Related MARVEL publication:
- P. Delugas, O. Baseggio, I. Timrov, S. Baroni, T. Gorni, Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI₃ two-dimensional magnets, Physical Review B 107, 214452 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:2f-hs — Automated mixing of maximally localized Wannier functions into target manifolds, by J. Qiao, G. Pizzi, N. Marzari
Related MARVEL publication:
- J. Qiao, G. Pizzi, N. Marzari, Automated mixing of maximally localized Wannier functions into target manifolds, npj Computational Materials 9, 206 (2023). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:8s-qh — Magnetostriction-driven muon localisation in an antiferromagnetic oxide, by P. Bonfà, I. J. Onuorah, F. Lang, I. Timrov, L. Monacelli, C. Wang, X. Sun, O. Petracic, G. Pizzi, N. Marzari, S. J. Blundell, R. De Renzi
Related MARVEL publication:
- P. Bonfà, I. J. Onuorah, F. Lang, I. Timrov, L. Monacelli, C. Wang, X. Sun, O. Petracic, G. Pizzi, N. Marzari, S. J. Blundell, R. De Renzi, Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide, Physical Review Letters 132, 046701 (2024). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:s4-3h — How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, by E. Bosoni, L. Beal, M. Bercx, P. Blaha, S. Blügel, J. Bröder, M. Callsen, S. Cottenier, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, M. Fornari, A. Garcia, L. Genovese, M. Giantomassi, S. P. Huber, H. Janssen, G. Kastlunger, M. Krack, G. Kresse, T. D. Kühne, K. Lejaeghere, G. K. H. Madsen, M. Marsman, N. Marzari, G. Michalicek, H. Mirhosseini, T. M. A. Müller, G. Petretto, C. J. Pickard, S. Poncé, G. Rignanese, O. Rubel, T. Ruh, M. Sluydts, D. E. P. Vanpoucke, S. Vijay, M. Wolloch, D. Wortmann, A. V. Yakutovich, J. Yu, A. Zadoks, B. Zhu, G. Pizzi
Related MARVEL publication:
- E. Bosoni, L. Beal, M. Bercx, P. Blaha, S. Blügel, J. Bröder, M. Callsen, S. Cottenier, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, M. Fornari, A. Garcia, L. Genovese, M. Giantomassi, S. P. Huber, H. Janssen, G. Kastlunger, M. Krack, G. Kresse, T. D. Kühne, K. Lejaeghere, G. K. H. Madsen, M. Marsman, N. Marzari, G. Michalicek, H. Mirhosseini, T. M. A. Müller, G. Petretto, C. J. Pickard, S. Poncé, G. Rignanese, O. Rubel, T. Ruh, M. Sluydts, D. E. P. Vanpoucke, S. Vijay, M. Wolloch, D. Wortmann, A. V. Yakutovich, J. Yu, A. Zadoks, B. Zhu, G. Pizzi, How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nature Reviews Physics 6, 45 (2024). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:3d-ww — Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials, by L. Binci, N. Marzari
Related MARVEL publication:
- L. Binci, N. Marzari, Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials, Physical Review B 108, 115157 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:4q-zx — Fermi energy determination for advanced smearing techniques, by F. J. dos Santos, N. Marzari
Related MARVEL publication:
- F. J. dos Santos, N. Marzari, Fermi energy determination for advanced smearing techniques, Physical Review B107, 195122 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:1v-hh — Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom, by Y. Schubert, N. Marzari, E. Linscott
Related MARVEL publication:
- Y. Schubert, N. Marzari, E. Linscott, Testing Koopmans spectral functionals on the analytically solvable Hooke's atom, The Journal of Chemical Physics 158, 144113 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:2h-gq — Hybridization driving distortions and multiferroicity in rare-earth nickelates, by L. Binci, M. Kotiuga, I. Timrov, N. Marzari
Related MARVEL publication:
- L. Binci, M. Kotiuga, I. Timrov, N. Marzari, Hybridization driving distortions and multiferroicity in rare-earth nickelates, Physical Review Research 5, 033146 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:9w-sp — koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals, by E. Linscott, N. Colonna, R. De Gennaro, N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, N. Marzari
Related MARVEL publication:
- E. Linscott, N. Colonna, R. De Gennaro, N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, N. Marzari, koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals, Journal of Chemical Theory and Computation 19, 7097–7111 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:ry-v5 — Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials, by I. Timrov, M. Kotiuga, N. Marzari
Related MARVEL publication:
- I. Timrov, M. Kotiuga, N. Marzari, Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials, Physical Chemistry Chemical Physics 25, 9061–9072 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4
10.24435/materialscloud:36-nd — The Materials Cloud 2D database (MC2D), by D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari
Related MARVEL publication:
- D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari, Expansion of the Materials Cloud 2D Database, ACS Nano17, 11268–11278 (2023). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4

github.com/epfl-theos/aiida-defects — AiiDA-Defects, by C. Johnston, S. Muy, C. Ricca, and A. Akhtar
Related MARVEL publication:
- S. Muy, C. Johnston, N. Marzari, AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials, Electronic Structure 5, 024009 (2023). [Open Access URL]
  Group(s): Marzari / Project(s): P4

10.24435/materialscloud:85-ys — Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn₅Si₃, by N. Biniskos, F. J. dos Santos, K. Schmalzl, S. Raymond, M. dos Santos Dias, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel
Related MARVEL publication:
- N. Biniskos, F. J. d. Santos, K. Schmalzl, S. Raymond, M. d. S. Dias, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel, Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn₅Si₃, Physical Review B 105, 104404 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): OSP, P4
10.24435/materialscloud:9g-k6 — Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling, by L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti
Related MARVEL publication:
- L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti, Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling, npj Computational Materials 8, 209 (2022). [Open Access URL]
  Group(s): Ceriotti, Marzari, Pizzi / Project(s): P2, P3, P4
10.24435/materialscloud:jc-ky — A microscopic picture of paraelectric perovskites from structural prototypes, by M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi
Related MARVEL publication:
- M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, Microscopic picture of paraelectric perovskites from structural prototypes, Physical Review Research 4, L012042 (2022). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4, OSP