Data from: Revisiting the charge-density-wave superlattice of 1T-TiSe2
Data files
Jun 11, 2026 version files 1.89 GB
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Data_TiSe2.zip
1.89 GB
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README.md
1.35 KB
Abstract
A number of intriguing phenomena, including exciton condensation, orbital ordering, and emergence of chirality, have been proposed to accompany charge-density-wave (CDW) formation in the layered transition metal dichalcogenide 1T-TiSe2. Explaining these effects relies on knowledge of the atomic displacement pattern underlying the CDW, yet structural proposals based on spatially-averaging bulk crystal diffraction and surface-dependent scanning tunneling microscopy have remained inconsistent. Here, we revisit the CDW superlattice structure with selected-area electron diffraction, a bulk-sensitive probe capable of capturing sub-micrometer spatial variations while maintaining high momentum resolution. We resolved two distinct, spatially separated CDW phases characterized by different interlayer ordering. In both phases, previously reported atomic displacement patterns fail to account for the observed extinction rules. Instead, our analysis reveals a new superlattice structure, which features a large number of nearly degenerate CDW domains. These findings not only provide a new basis for understanding the gyrotropic electronic order and metastability in 1T-TiSe2, they also underscore the importance of bulk-sensitive mesoscopic techniques in investigating materials that host unconventional superlattices.
Dataset for DOI: 10.1103/btvb-ngy5
Description of the data and file structure
The raw data consists of electron diffraction patterns and high-resolution TEM images from the CDW phase of 1T-TiSe2, along with simulated patterns. Data are organized by figure number.
Files and variables
File: Data_TiSe2.zip
The repository is structured as follows:
Fig2_Data/– Experimental diffraction patterns along [1-10] and [001] zone axes; L-phase and M-phase peaks.Fig3_Data/– Simulated diffraction patterns based on Di Salvo et al. (1976) structure.Fig4_Data/– Simulated patterns for proposed 1D displacement model (L phase, M phase, and admixture).S1_Data/–S8_Data/,S13_Data/,S14_Data/– Supplementary data (additional zone-axis patterns, line profiles, real-space imaging, DFT results).
Each folder contains:
ReadMe.txt– Specific details for that figure.*_data.tif/*_data.bmp– Original or simulated diffraction image.*_data.xlsx– Processed data (intensity profiles, peak positions).
Code/software
No custom code is included. Data were processed using elementary Microsoft Excel, MATLAB, and Python scripts. For further details, see the associated manuscript and its Supplemental Material.
