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{
"metadata": {
"edited_by": 576,
"references": [
{
"comment": "Preprint where the data is discussed",
"type": "Preprint",
"citation": "M. Bagchi, J. Brede, G. Bihlmayer, S. Bl\u00fcgel, Y. Ando, and P. R\u00fc\u00dfmann, in praparation (2024)"
},
{
"comment": "Source code of the FLEUR code",
"type": "Software",
"citation": "D. Wortmann et al., FLEUR, Zenodo (2024)",
"doi": "10.5281/zenodo.7576163"
},
{
"comment": "Source code of the JuKKR code",
"type": "Software",
"citation": "The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)",
"doi": "10.5281/zenodo.7284739"
},
{
"comment": "Source code for the AiiDA-KKR plugin",
"type": "Software",
"citation": "P. R\u00fc\u00dfmann, D. Antognini Silva, R. Aliberti, J. Broeder, H. Janssen, R. Mozumder, M. Struckmann, J. Wasmer, S. Bl\u00fcgel, JuDFTteam/aiida-kkr: v2.3.1. Zenodo (2024)",
"doi": "10.5281/zenodo.3628250"
},
{
"comment": "AiiDA-KKR method paper",
"type": "Journal reference",
"citation": "P. R\u00fc\u00dfmann, F. Bertoldo, and S. Bl\u00fcgel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021)",
"doi": "10.1038/s41524-020-00482-5"
}
],
"license_addendum": null,
"status": "published",
"is_last": true,
"contributors": [
{
"affiliations": [
"Physics Institute II, University of Cologne, D-50937 K\u00f6ln, Germany"
],
"givennames": "Mahasweta",
"familyname": "Bagchi"
},
{
"email": "p.ruessmann@fz-juelich.de",
"givennames": "Philipp",
"familyname": "R\u00fc\u00dfmann",
"affiliations": [
"Institute for Theoretical Physics and Astrophysics, University of W\u00fcrzburg, 97074 W\u00fcrzburg, Germany",
"Peter Gr\u00fcnberg Institut (PGI-1), Forschungszentrum J\u00fclich and JARA, 52425 J\u00fclich, Germany"
]
},
{
"affiliations": [
"Peter Gr\u00fcnberg Institut (PGI-1), Forschungszentrum J\u00fclich and JARA, 52425 J\u00fclich, Germany"
],
"givennames": "Gustav",
"familyname": "Bihlmayer"
},
{
"affiliations": [
"Peter Gr\u00fcnberg Institut (PGI-1), Forschungszentrum J\u00fclich and JARA, 52425 J\u00fclich, Germany"
],
"givennames": "Stefan",
"familyname": "Bl\u00fcgel"
},
{
"affiliations": [
"Physics Institute II, University of Cologne, D-50937 K\u00f6ln, Germany"
],
"givennames": "Yoichi",
"familyname": "Ando"
},
{
"affiliations": [
"Physics Institute II, University of Cologne, D-50937 K\u00f6ln, Germany"
],
"givennames": "Jens",
"familyname": "Brede"
}
],
"doi": "10.24435/materialscloud:3c-m2",
"conceptrecid": "2469",
"owner": 95,
"_oai": {
"id": "oai:materialscloud.org:2470"
},
"version": 1,
"keywords": [
"Experimental",
"DFT",
"QPI",
"Quasiparticle Interference",
"STM",
"topological materials",
"topological superconductor",
"JuKKR",
"FLEUR"
],
"description": "Among the family of topological superconductors derived from Bi<sub>2</sub>Se<sub>3</sub>, Cu<sub>x</sub>(PbSe)<sub>5</sub>(Bi<sub>2</sub>Se<sub>3</sub>)<sub>6</sub> is unique in its surface termination of a single quintuple layer (QL) of the topological insulator (TI) Bi<sub>2</sub>Se<sub>3</sub> on an ordinary insulator PbSe. Here, we report a combined scanning tunneling microscopy (STM) and density functional theory (DFT) characterization of the cleaved surface of the parent compound (PbSe)<sub>5</sub>(Bi<sub>2</sub>Se<sub>3</sub>)<sub>6</sub> (PSBS). Interestingly, the potential disorder due to the random distribution of native defects is only \u0393 \u223c 4 meV, among the smallest reported for TIs. Performing high-resolution quasiparticle interference imaging (QPI) near the Fermi energy (E\u2212E<sub>F</sub> = \u22121 eV to 0.6 eV) we reconstruct the dispersion relation of the dominant spectral feature and our ab initio calculations show that this surface feature originates from two bands with Rashba-like splitting due to strong spin-orbit coupling and inversion symmetry breaking. Moreover, a small hexagonal distortion of the calculated Fermi surface is seen in the full momentum space distribution of the measured scattering data. Interestingly, the scattering pattern transforms into a flower-like shape with suppressed intensity along the \u0393K direction, at lower energies. However, this change is not due to the forbidden backscattering in the topological surface state in Bi<sub>2</sub>Se<sub>3</sub> but the threefold symmetry of the scattering potential itself.\n\nThis dataset contains the experimental and theoretical data of this work.",
"_files": [
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"description": "Description of the dataset",
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"description": "Relaxed crystal structure of PSBS used in DFT calculations",
"key": "structure.cif"
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"checksum": "md5:8e49f949ceb2ea9381e3f869d2a4c6fd",
"description": "Spin-polarized DFT bandstructure presented in Fig. 8",
"key": "data_spin_polarized.zip"
},
{
"size": 4578,
"checksum": "md5:799fdd4415f21b4aa27058f8d90d3c69",
"description": "Python requirements file for the used environment",
"key": "requirements.txt"
},
{
"size": 553790,
"checksum": "md5:cdbf402e2cf44cdda82b733356a21ff5",
"description": "Plotting of bandstructure and model fitting to DFT data",
"key": "figs_theory1_bandstuc_model.ipynb"
},
{
"size": 495679,
"checksum": "md5:5e70c82ba43aba8ec23b75b979bf4dd3",
"description": "Plotting of JDOS from DFT constant energy contours",
"key": "figs_theory2_JDOS.ipynb"
},
{
"size": 148921,
"checksum": "md5:9da24992ce3f36ad337940992a7c43f7",
"description": "Plotting of QPI around Pb anti-site defect in Bi2Se3",
"key": "figs_theory3_PB_Bi_defect_Bi2Se3.ipynb"
},
{
"size": 78462101,
"checksum": "md5:eb2714c39e66ce0b63cf1df7e6a4da4e",
"description": "AiiDA export file of QPI analysis of Pb:Bi anti site defects in Bi2Se3",
"key": "export_QPI.aiida"
},
{
"size": 35785438,
"checksum": "md5:eff77539b85d1d7c0f84e22c713b33dc",
"description": "Data for bandstructure and JDOS analysis",
"key": "data_bandstruc_JDOS.zip"
},
{
"size": 132485414,
"checksum": "md5:95ce51c78b237467618df18a793086fb",
"description": "Experimental data underlying all figures given in .csv or .txt file format. Furthermore, the raw experimental data files are provided.",
"key": "ExperimentalData.zip"
}
],
"publication_date": "Jan 30, 2025, 09:30:37",
"license": "Creative Commons Attribution 4.0 International",
"title": "Quasiparticle interference on the surface of Bi<sub>2</sub>Se<sub>3</sub> terminated (PbSe)<sub>5</sub>(Bi<sub>2</sub>Se<sub>3</sub>)<sub>6</sub>",
"mcid": "2025.24",
"id": "2470"
},
"revision": 11,
"created": "2024-12-09T10:47:07.732137+00:00",
"id": "2470",
"updated": "2025-01-30T08:30:37.647999+00:00"
}