MPSD Publications

Journal Article

Ultimate resolution limits in coherent anti-Stokes Raman scattering imaging

G. Sorelli, M. Gessner, F. Schlawin

Optica Quantum 4 (4), 366–373 (2026)

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Journal Article

Linear and Nonlinear Vibrational Excitations Driven by Molecular Polaritons

W. Ying, C. Bustamante, F. Bonafé, R. Richardson, M. Ruggenthaler, M. Sukharev, A. Rubio, A. Nitzan

Journal of Chemical Theory and Computation 22 (14), 7082–7095 (2026)

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Journal Article

Enhanced multiphoton ionization driven by quantum light

V. Kosheleva, S. Panahiyan, A. Rubio, F. Schlawin

Physical Review Research 8 (3), 033106 (2026)

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Journal Article

Mixed quantum–classical simulations of intramolecular singlet fission

R. Smorka, J. E. Runeson, M. Thoss, S. R. Reddy, P. B. Coto, J. Mannouch, J. O. Richardson

The Journal of Chemical Physics 165 (3), 034302 (2026)

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Journal Article

Many-body correlations in Floquet steady states: Frequency-resolved renormalization group of the driven Anderson impurity

J.-N. Herre, C. Karrasch, D. M. Kennes

Physical Review B 114 (5), 055113 (2026)

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Journal Article

Emergent interacting phases in the strong-coupling limit of twisted M-valley moiré systems: Application to SnSe₂

M.-R. Li, D. Calugaru, Y. Jiang, H. Pi, A. Fischer, H. Schlömer, L. Klebl, M. G. Vergniory, D. M. Kennes, K. F. Mak, J. Shan, S. A. Parameswaran, H. Yao, B. A. Bernevig, H. Hu

Physical Review B 114 (5), L051113 (2026)

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Journal Article

Perspective on a challenge: Predicting the photochemistry of cyclobutanone

J. Janoš, N. H. List, A. J. Orr-Ewing, J. Suchan, M. Barbatti, O. Bennett, M. Brady, J. Carmona-García, R. Crespo-Otero, J. Eng, O. J. Fajen, M. Garavelli, S. Gómez, A. E. Green, F. J. Hernández, D. Hollas, L. Hutton, L. M. Ibele, A. Kirrander, Z. Lan, Y. Lassmann, J. E. Lawrence, B. G. Levine, D. V. Makhov, J. Mannouch, X. Miao, R. Mitrić, S. M. Parker, T. J. Penfold, J. Peng, J. O. Richardson, D. Shalashilin, P. Slavíček, K. E. Spinlove, P. Vindel-Zandbergen, F. Agostini, S. Bonella, T. J. Martínez, G. A. Worth, B. F. E. Curchod

The Journal of Chemical Physics 165 (2), 020902 (2026)

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Journal Article

Constructing density functional tight-binding parameters for electronic structure modeling of lead-bromide perovskites, perovskitoids, and related structures

J. Jiang, T. van der Heide, S. Thébaud, C. R. Lien-Medrano, A. Fihey, L. Pedesseau, C. Quarti, M. Zacharias, G. Volonakis, M. Kepenekian, B. Aradi, M. A. Sentef, J. Even, C. Katan

The Journal of Chemical Physics 165 (2), 024117 (2026)

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Journal Article

Antiscreening and exciton binding in quasi-one-dimensional systems

F. Bechstedt, S. Grillo, O. Pulci, P. Gori

Applied Physics Letters 129 (1), 013104 (2026)

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Journal Article

An exciting Approach to Theoretical Spectroscopy

M. Raya‐Moreno, A. Buccheri, N. A. Dasch, N. Farahani, I. Gonzalez Oliva, A. Gulans, S. Hong, M. Hossain, H. Kleine, M. Kuban, S. Lubeck, B. Maurer, P. Pavone, F. Peschel, D. Popova‐Gorelova, L. Qiao, E. Richter, S. Rigamonti, R. R. Pela, M. Schebek, K. Sinha, D. T. Speckhard, J. Stutz, S. Tillack, D. Tumakov, J. Užulis, M. Voiculescu, C. Vona, M. Yang, C. Draxl

Advanced Science (2026)

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Journal Article

Response Regimes in On-Chip THz Spectroscopy

G. Kipp, M. Michael, A. Potts, D. Herrmann, T. Matsuyama, G. Meier, M. Day, H. Bretscher, J. W. McIver

ACS Nano (2026)

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Journal Article

Bridging scales in polaritonic chemistry: ab initio frameworks with realistic spatially structured cavities [Invited]

C. Bustamante, F. Bonafé, M. K. Svendsen, A. Rubio

Optical Materials Express 16 (7), 2230–2259 (2026)

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Journal Article

Nano–electron volt Fourier-limited transition of a single surface-adsorbed molecule

M. Mirzaei, A. Shkarin, B. Gurlek, J. Zirkelbach, A. J. Shin, I. Deperasińska, B. Kozankiewicz, T. Utikal, S. Götzinger, V. Sandoghdar

Science 392 (6805), 1384–1389 (2026)

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Journal Article

Angular anisotropy landscape of vortex ensembles in polarized small-angle neutron scattering

M. P. Adams, E. M. Jefremovas, A. Michels

Physical Review Research 8 (2), 023328 (2026)

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Journal Article

High-throughput in situ single particle X-ray imaging of dehydrating viral capsids

A. Mall, A. Munke, P. Mazumder, Z. Shen, J. Bielecki, J. E, A. Estillore, C. Kim, R. Letrun, J. Lübke, S. Rafie-Zinedine, A. Round, E. Round, M. Rütten, A. K. Samanta, A. Sarma, T. Sato, F. Schulz, C. Seuring, T. Wollweber, L. Worbs, P. Vagovic, R. Bean, A. P. Mancuso, N.-T. D. Loh, T. Beck, J. Küpper, F. R. N. C. Maia, H. N. Chapman, K. Ayyer

Light: Science & Applications 15 (1), 280 (2026)

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Journal Article

Roadmap on Advancements of the FHI-aims Software Package

J. W. Abbott, C. M. Acosta, A. Akkoush, A. Ambrosetti, V. Atalla, A. Bagrets, J. Behler, D. Berger, H. Bertschi, B. Bieniek, J. Björk, V. Blum, S. Bohloul, C. L. Box, N. Boyer, D. S. Brambila, G. A. Bramley, K. R. Bryenton, M. Camarasa-Gómez, C. Carbogno, F. Caruso, S. Chutia, M. Ceriotti, G. Csányi, W. Dawson, F. A. Delesma, F. Della Sala, B. Delley, R. A. DiStasio, M. Dragoumi, S. Driessen, M. Dvorak, S. Erker, F. Evers, E. Fabiano, M. R. Farrow, F. Fiebig, J. Filser, L. Foppa, L. Gallandi, A. Garcia, R. Gehrke, S. Ghan, L. M. Ghiringhelli, M. Glass, S. Goedecker, D. Golze, M. Gramzow, J. A. Green, A. Grisafi, A. Grüneis, J. Günzl, S. Gutzeit, S. J. Hall, F. Hanke, V. Havu, X. He, J. Hekele, O. Hellman, U. Herath, J. Hermann, D. Hernangómez-Pérez, O. T. Hofmann, J. Hoja, S. Hollweger, L. Hörmann, B. Hourahine, W. B. How, W. P. Huhn, M. Hülsberg, T. Jacob, S. P. Jand, H. Jiang, E. R. Johnson, W. Jürgens, J. M. Kahk, Y. Kanai, K. Kang, P. Karpov, E. Keller, R. Kempt, D. Khan, M. Kick, B. P. Klein, J. Kloppenburg, A. Knoll, F. Knoop, F. Knuth, S. S. Köcher, J. Kockläuner, S. Kokott, T. Körzdörfer, H.-H. Kowalski, P. Kratzer, P. Kůs, R. Laasner, B. Lang, B. Lange, M. F. Langer, A. H. Larsen, H. Lederer, S. Lehtola, M.-O. Lenz-Himmer, M. Leucke, S. Levchenko, A. Lewis, O. A. von Lilienfeld, K. Lion, W. Lipsunen, J. Lischner, Y. Litman, C. Liu, Q.-L. Liu, S. Liu, A. J. Logsdail, M. Lorke, Z. Lou, I. Mandzhieva, A. Marek, J. T. Margraf, R. J. Maurer, T. Melson, F. Merz, J. Meyer, G. S. Michelitsch, T. Mizoguchi, E. Moerman, D. Morgan, J. Morgenstein, J. Moussa, A. S. Nair, L. Nemec, H. Oberhofer, A. Otero-de-la-Roza, R. L. Panadés-Barrueta, T. Patlolla, M. Pogodaeva, A. Pöppl, A. J. A. Price, T. A. R. Purcell, J. Quan, N. Raimbault, M. Rampp, K. Rasim, R. Redmer, X. Ren, K. Reuter, N. A. Richter, S. Ringe, P. Rinke, S. P. Rittmeyer, H. I. Rivera-Arrieta, M. Ropo, M. Rossi, V. Ruiz, N. Rybin, A. Sanfilippo, M. Scheffler, C. Scheurer, C. Schober, F. Schubert, T. Shen, C. Shepard, H. Shang, K. Shibata, A. Sobolev, R. Song, A. Soon, D. T. Speckhard, P. V. Stishenko, E. Stocco, M. N. Tahir, I. Takahara, J. Tang, Z. Tang, T. Theis, F. Theiss, A. Tkatchenko, M. Todorović, G. Trenins, O. T. Unke, Á. Vázquez-Mayagoitia, O. van Vuren, D. Waldschmidt, H. Wang, Y. Wang, J. Wieferink, J. Wilhelm, S. Woodley, J. Xu, Y. Xu, Y. Yao, Y. Yao, M. Yoon, V. W.-z. Yu, Z. Yuan, M. Zacharias, I. Y. Zhang, M.-Y. Zhang, W. Zhang, X. Zhang, R. Zhao, S. Zhao, R. Zhou, Y. Zhou, T. Zhu

Electronic Structure (2026)

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Journal Article

Ultrafast Carrier Dynamics in Methylammonium Lead Iodide (MAPbI3) Perovskite Thin Films With Coexisting Orthorhombic and Tetragonal Phases

Y. Li, Z. Yao, C. Jiao, Z. Wang, F. Schlawin, D. Baranov

Small Structures 7 (6), e70515 (2026)

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Journal Article

Tunable Spin–Valley Locked Quantum Anomalous Hall Ferrovalley State in Néel Antiferromagnet Heterostructures

M. U. Rehman, L. D. Xian

Nano Letters 26 (23), 7571–7578 (2026)

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Journal Article

Screened potential in one-dimensional systems: Application to electron-hole interaction and Wannier-Mott-like excitons in atomic wires

F. Bechstedt, S. Grillo, O. Pulci, P. Gori

Physical Review B 113 (24), 245432 (2026)

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Journal Article

Cavity control of multiferroic order in single-layer NiI₂

C. Fan, E. Viñas Boström, X. Cheng, L. Grunwald, Z. Zhang, D. M. Kennes, D. N. Basov, A. Rubio

Npj Computational Materials 12 (1), 205 (2026)

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Journal Article

Circular dichroism in the photoelectron angular distribution of achiral molecules

C. S. Kern, X. Yang, G. Zamborlini, S. Mearini, M. Jugovac, V. Feyer, U. de Giovannini, A. Rubio, S. Soubatch, M. G. Ramsey, F. S. Tautz, P. Puschnig

Physical Review Research 8 (2), 023275 (2026)

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Journal Article

Saturated and Anisotropic Magnetostriction in an Altermagnet

Z. Duan, Q. Xu, P. Qin, L. Liu, G. Zhao, Y. He, X. Tan, S. Jiang, J. Li, X. Wang, Q. Zhang, W. Duan, Y. Xu, Z. Meng, P. Tang, C. Jiang, Z. Liu

Journal of the American Chemical Society 148 (22), 22709–22717 (2026)

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Journal Article

Direct Thermal Resistance Measurement of a Single Defect in Graphite

T. Bai, T. Zhang, S. Pei, R. Mao, F. Liu, J. Li, R. Shi, J. Du, L. D. Xian, W. Ren, Z. Liu, P. Gao

ACS Nano 20 (22), 16135–16143 (2026)

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Journal Article

Occupation Dynamics of Floquet–Volkov States and Spectral Sum Rule

X. Cai, C. Bao, B. Fan, H. Zhong, F. Wang, S. Zhou, T. Lin, H. Zhang, P. Yu, P. Tang, W. Duan, S. Zhou

Nano Letters 26 (21), 7034–7042 (2026)

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Journal Article

Quantum control of Hubbard excitons

D. R. Baykusheva, D. P. Carmichael, C. S. Weber, I.-T. Lu, F. Glerean, T. Meng, P. B. M. De Oliveira, C. C. Homes, I. A. Zaliznyak, G. D. Gu, M. P. M. Dean, A. Rubio, D. M. Kennes, M. Claassen, M. Mitrano

Nature Materials 25 (6), 937–943 (2026)

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Journal Article

Single-Particle X-ray Scattering Reveals a High Local Supersaturation of Precursors as the Origin of CoO Assembly Formation

S. Y. Harouna-Mayer, L. Klemeyer, C. A. Zito, J. Bielecki, X. Cheng, D. Derelli, A. D. Estillore, T. L. R. Gröne, L. V. Haas, R. Letrun, C. Kim, J. C. P. Koliyadu, A. Mall, P. Mazumder, D. V. M. Melo, A. R. Round, A. K. Samanta, A. Sarma, Z. Shen, X. Sun, P. Vagovic, T. Wollweber, R. Bean, J. Küpper, H. N. Chapman, D. Koziej, K. Ayyer

The Journal of Physical Chemistry Letters 17 (23), 6418–6424 (2026)

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Journal Article

Directional ballistic magnetotransport in the delafossite metals PdCoO₂ and PtCoO₂

M. Moravec, G. Baker, M. D. Bachmann, A. L. Sharpe, N. Nandi, A. W. Barnard, C. Putzke, S. Khim, M. König, D. Goldhaber-Gordon, P. J. W. Moll, A. P. Mackenzie

Npj Quantum Materials 11 (1), 44 (2026)

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Journal Article

Multiple photon field–induced topological states in bulk HgTe

D. Shin, I.-T. Lu, B. Fan, E. Viñas Boström, H. Liu, M. K. Svendsen, S. Latini, P. Tang, A. Rubio

Science Advances 12 (22), eaea5823 (2026)

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Journal Article

Resource-efficient quantum optimization via higher-order encoding

F. Koch, S. Panahiyan, R. Mukherjee, J. Doetsch, D. Jaksch

EPJ Quantum Technology 13 (1), 59 (2026)

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Journal Article

Symmetry-Broken Ground State and Phonon-Mediated Superconductivity in Kagome CsV₃Sb₅

M. Alkorta, M. Gutierrez-Amigo, D. Dangić, C. Guo, P. J. W. Moll, M. G. Vergniory, I. Errea

Physical Review Letters 136 (20), 206401 (2026)

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Journal Article

Thermoelectricity of Moiré Heavy Fermions in MoTe₂/WSe₂ Bilayers

Y. Zhang, W. Zhao, Z. Han, K. Watanabe, T. Taniguchi, J. Shan, K. F. Mak

Physical Review Letters 136 (18), 186501 (2026)

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Journal Article

Current-Driven Symmetry Breaking and Spin–Orbit Polarization in Chiral Wires

U. Jeong, D. Hill, E. T. Sisakht, B. Yan, A. Rubio, C. A. Ullrich, N. Park

ACS Nano 20 (17), 13172–13179 (2026)

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Journal Article

Quantum metrology of pump–probe spectroscopy

F. Schlawin

The Journal of Chemical Physics 164 (17), 174104 (2026)

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Journal Article

Strong long-wavelength electron-phonon coupling in Ta₂Ni(Se, S)₅

Z. Kang, B. Gurlek, W. Tang, X. Chen, J. P. C. Ruff, A. Alatas, A. Said, R. J. Birgeneau, S. G. Louie, A. Rubio, S. Latini, Y. He

Physical Review Materials 10 (5), L053201 (2026)

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Journal Article

Resonant chiral dressing by amplitude fluctuations in a ferroaxial electronic crystal

F. Barantani, X. Peng, E. Viñas Boström, F. Y. Gao, W. You, P. Klein, T. Glier, S. Fava, D. Kim, D. Shin, S. Zhang, F. K. Diekmann, J. Zhou, H. Berger, K. Rossnagel, M. Rübhausen, L. Benfatto, A. Rubio, E. Baldini

Nature Physics 22 (5), 720–727 (2026)

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Journal Article

Cefdinir binding to a class A β-lactamase revealed by serial cryo-crystallography

G. Gore, A. Prester, K. Bartels, D. von Stetten, E.-C. Schulz

Acta Crystallographica Section D - Structural Biology 82 (6) (2026)

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Journal Article

Purcell enhancement of directional edge photocurrent in a van der Waals self-cavity

X. Li, J. Hagelstein, G. Kipp, F. Sturm, K. Kusyak, Y. Huang, B. Schulte, A. Potts, J. Stensberg, V. Quirós-Cordero, C. Trovatello, Z. H. Peng, C. Hu, J. M. DeStefano, M. Fechner, T. Taniguchi, K. Watanabe, P. J. Schuck, X. Xu, J.-H. Chu, X. Zhu, A. Rubio, M. Michael, M. Day, H. Bretscher, J. W. McIver

Nature Communications 17 (1), 3865 (2026)

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Journal Article

aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials

T. Henkes, S. Sharma, A. Tkatchenko, M. Rossi, I. Poltavskyi

Journal of Chemical Information and Modeling 66 (8), 4365–4381 (2026)

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Journal Article

Angle evolution of the superconducting phase diagram in twisted bilayer WSe₂

Y. Guo, J. Cenker, A. Fischer, D. Muñoz-Segovia, J. Pack, L. Holtzman, L. Klebl, K. Watanabe, T. Taniguchi, K. Barmak, J. Hone, A. Rubio, D. M. Kennes, A. J. Millis, A. Pasupathy, C. R. Dean

Nature 652 (8110), 622–627 (2026)

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Journal Article

Collective Rabi-Driven Vibrational Activation in Molecular Polaritons

C. Bustamante, F. Bonafé, R. Richardson, M. Ruggenthaler, W. Ying, A. Nitzan, M. Sukharev, A. Rubio

Nano Letters 26 (15), 5298–5306 (2026)

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Journal Article

Dynamical Control of Coulomb Interactions and Hubbard Bands in Monolayer 1T-TaS₂

N. Notter, M. Aichhorn, A. Galler

Nano Letters 26 (15), 4973–4978 (2026)

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Journal Article

Symmetry-governed flat band fragmentation in a kagome moiré quasicrystal

Y. Chen, L. Su, Y. Gao, L. D. Xian, L. Huang

Physical Review B 113 (16), 165423 (2026)

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Journal Article

Linking critical temperature with electron localization for cavity-enhanced superconductivity

O. Nourmofidi, H. Hübener, E. K. U. Gross, A. Rubio

Communications Physics 9 (1), 134 (2026)

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Journal Article

Perspective on Moreau–Yosida regularization in density-functional theory

M. Penz, M. F. Herbst, T. Helgaker, A. Laestadius

Electronic Structure 8 (2), 022001 (2026)

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Journal Article

Moiré excitons in generalized Wigner crystals

J.-Y. You, C.-E. Hsu, Z. Zhu, B. Zhang, Z. Ye, M. H. Naik, T. Cao, H.-C. Hsueh, S. G. Louie, M. Del Ben, Z. Li

Proceedings of the National Academy of Sciences of the United States of America 123 (14), e2531259123 (2026)

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Journal Article

Stacking engineering of heterostructures of WS₂ homolayers

Z. Wu, L. Shi, H. Guo, Q. Xu, X. Xu, L. D. Xian

Journal of Physics: Condensed Matter 38 (13), 135501 (2026)

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Journal Article

Surface Functional Renormalization Group for Layered Quantum Materials

L. Klebl, D. M. Kennes

Annalen der Physik 538 (4), e00007 (2026)

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Journal Article

Quantum geometry and the hidden scales in materials

N. Verma, P. J. W. Moll, T. Holder, R. Queiroz

Nature Reviews Physics 8 (4), 226–239 (2026)

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Journal Article

Layer-Number-Dependent Metal–Insulator Transition in Topological Semimetal Nb₃SiTe₃

R. Zhang, R. Zhang, J. Yao, K. Wu, Z. Li, X. Zhao, Q. Hu, J. Zheng, H. Cui, P. Zhu, K. Watanabe, T. Taniguchi, Z. Wang, Q. Zhang, H. Weng, J. Shan, K. F. Mak, X. Dai, Z. Wang, J. Ren, H.-J. Gao, Y. Li, Q. Wu, Y. Xu

Nano Letters 26 (11), 3665–3673 (2026)

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