Abstract
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, under which circumstances electrons remain delocalized and retain band-like characteristics even when the crystal structure is completely absent, as found in certain amorphous solids, is less well understood. Here, to probe this phenomenon, we develop a fully first-principles description of the electronic structure and charge transport in amorphous materials, which combines a representation of the amorphous state as a composite (ensemble) of local environments and the state-of-the-art many-body electronic structure methods. Using amorphous In2O3 as an example, we demonstrate the accuracy of our approach in reproducing the band-like nature of the conduction electrons as well as their disorder-limited mobility. Our approach reveals the physical origins responsible for the electron delocalization and survival of the band dispersions despite the absence of long-range order.
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Due to the size of the dataset, the data that support the findings of the study are available from the corresponding author upon reasonable request. Source data are provided with this paper.
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Acknowledgements
M.J., J.H.M. and V.S. acknowledge support from the US National Science Foundation, grant no. DMR-1945010. This work was authored in part by the National Renewable Energy Laboratory for the US Department of Energy (DOE) under contract no. DE-AC36-08GO28308. Work by D.P., R.E.L. and M.v.S. was supported by the Computational Chemical Sciences programme within the Office of Basic Energy Sciences, US Department of Energy. Work by V.D. was supported by the US NSF grant no. DMR-2409911, and the National High Magnetic Field Laboratory through the NSF Cooperative Agreement No. DMR-2128556 and the State of Florida. We acknowledge the use of the National Energy Research Scientific Computing Center under contract no. DE-AC02-05CH11231 using NERSC award ERCAP0033575 and the computational resources sponsored by the Department of Energy’s Office of Energy Efficiency and Renewable Energy and located at the National Renewable Energy Laboratory. The views expressed in this article do not necessarily represent the views of the DOE or the US Government. The publisher, by accepting the article for publication, acknowledges that the US Government retains a non-exclusive, paid-up, irrevocable, worldwide licence to publish or reproduce the published form of this work, or allow others to do so, for US Government purposes.
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M.J. and V.S. conceived the ideas, coordinated this work and wrote the paper with input from all other authors. M.J., J.H.M. and V.S. performed calculations. All authors contributed to the development of presented ideas, discussed the results and commented on the paper.
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Jankousky, M., Pashov, D., Mazo, J.H. et al. Effective bands and band-like electron transport in amorphous solids. Nat. Phys. 22, 88–93 (2026). https://doi.org/10.1038/s41567-025-03099-x
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DOI: https://doi.org/10.1038/s41567-025-03099-x
