Unmasking Charge Transfer in the Misfits: ARPES and <i>Ab Initio</i> Prediction of Electronic Structure in Layered Incommensurate Systems without Artificial Strain

Drake Niedzielski; Brendan D. Faeth; Berit H. Goodge; Mekhola Sinha; Tyrel M. McQueen; Lena F. Kourkoutis; Tomás A. Arias

doi:10.1103/tmbg-3p94

Unmasking Charge Transfer in the Misfits: ARPES and Ab Initio Prediction of Electronic Structure in Layered Incommensurate Systems without Artificial Strain

Drake Niedzielski ¹, Brendan D. Faeth ², Berit H. Goodge ^3,*, Mekhola Sinha⁴, Tyrel M. McQueen ^4,5,6, Lena F. Kourkoutis^3,7, and Tomás A. Arias ¹

¹Department of Physics, Cornell University, Ithaca, New York, USA
²Platform for the Accelerated Realization, Analysis, and Discovery of Interface Materials (PARADIM), Cornell University, Ithaca, New York, USA
³School of Applied and Engineering Physics, Cornell University, Ithaca, New York, USA
⁴Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland, USA
⁵Institute for Quantum Matter, William H. Miller III Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, Maryland, USA
⁶Department of Materials Science and Engineering, The Johns Hopkins University, Baltimore, Maryland, USA
⁷Kavli Institute at Cornell for Nanoscale Science, Cornell University, Ithaca, New York 14850, USA

^*Present address: Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany.

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Phys. Rev. Lett. 135, 206202 – Published 14 November, 2025

DOI: https://doi.org/10.1103/tmbg-3p94

Abstract

Common belief is that the large band shifts observed in incommensurate misfit compounds, e.g., ${(LaSe)}_{1.14} ({NbSe}_{2})_{2}$ , are due to interlayer charge transfer. By contrast, our analysis, based on both angle-resolved photoemission spectroscopy (ARPES) measurements and a specialized ab initio framework employing only quantities well defined in incommensurate materials, demonstrates that the large band shifts instead reflect changes in valence band hybridization and interlayer bonding. The strong alignment of our ab initio predictions and ARPES measurements confirms our understanding of the incommensurate electronic structure and charge transfer.

Physical Review Letters

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Unmasking Charge Transfer in the Misfits: ARPES and Ab Initio Prediction of Electronic Structure in Layered Incommensurate Systems without Artificial Strain

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Unmasking Charge Transfer in the Misfits: ARPES and Ab Initio Prediction of Electronic Structure in Layered Incommensurate Systems without Artificial Strain

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