Dataset Open Access

Data Publication: Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials

Barnowsky, Tom; Christie, Madeleine; Nihei, Anastasiia; Friedrich, Rico

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    <subfield code="a">Christie, Madeleine</subfield>
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    <subfield code="a">Nihei, Anastasiia</subfield>
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    <subfield code="a">&lt;p&gt;&lt;strong&gt;Primary Research Data for &amp;quot;Kagome Flat Bands from Self-Assembled Water on Non&amp;ndash;van der Waals 2D Materials&amp;quot;&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;&lt;em&gt;Tom Barnowsky, Madeleine Christie, Anastasiia Nihei, and Rico Friedrich&lt;/em&gt;&lt;br&gt;
&lt;em&gt;TU Dresden &amp;amp; Helmholtz-Zentrum Dresden-Rossendorf, Germany&lt;/em&gt;&lt;/p&gt;

&lt;p&gt;This dataset contains the primary data supporting the publication &amp;quot;Kagome Flat Bands from Self-Assembled Water on Non&amp;ndash;van der Waals 2D Materials&amp;quot;.&lt;/p&gt;

&lt;p&gt;&lt;strong&gt;Data Structure&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;The dataset is organized according to the following directory template:&lt;/p&gt;

&lt;pre&gt;&lt;code&gt;.
├── binaries
│   ├── 001_facet_Al2O3_ICSD_89664_PBE_relax_ions_cell_shape
│   │   └── passivation_H2O_full
│   │       ├── aflow.in
│   │       ├── ...
│   │       └── MD_300K_PROB_0.01
│   │           ├── INCAR.xz
│   │           └── ...
│   └── ...
└── ternaries
    └── ...&lt;/code&gt;&lt;/pre&gt;

&lt;p&gt;The data hierarchy consists of the following levels:&lt;/p&gt;

&lt;ol&gt;
	&lt;li&gt;System type: `binaries` (two chemical species) versus `ternaries` (three chemical species).&lt;/li&gt;
	&lt;li&gt;Pristine slab data: Directories of the form `001_facet_*` contain pristine slab structures from Refs. [1,2]. These directories are left empty as this data can be acquired from the associated data publications [3,4].&lt;/li&gt;
	&lt;li&gt;H&lt;sub&gt;2&lt;/sub&gt;O passivated slabs: The directories `passivation_H2O_full` contains AFLOW/VASP [5&amp;ndash;10] input and output files for structural relaxation and electronic band structure calculations.&lt;/li&gt;
	&lt;li&gt;Molecular dynamics simulations: The directories `MD_300K_PROB_0.01` contains VASP input and output files for molecular dynamics simulations at 300 K used to assess structural stability.&lt;/li&gt;
&lt;/ol&gt;

&lt;p&gt;Additional electronic analysis: For KSbO&lt;sub&gt;3&lt;/sub&gt;, an additional subdirectory `electronic_details` inside `passivation_H2O_full` contains charge density differences, local electrostatic potentials, and partial charge densities.&lt;/p&gt;

&lt;p&gt;&lt;strong&gt;Solvation Calculations&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;For the 11 systems identified as dynamically stable, a duplicate of the directory tree described above is provided with the suffix `_water_solvation`. These directories contain VASPsol++ [11] solvation-corrected calculations for both pristine slabs and H&lt;sub&gt;2&lt;/sub&gt;O-passivated sheets.&lt;/p&gt;</subfield>
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Publication date:
January 23, 2026
DOI:
10.14278/rodare.4442

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10.14278/rodare.4442

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Keyword(s):
2D materials passivation non-van der Waals compounds high-throughput computing flat bands kagome lattice
Related identifiers:
Cites:
10.1021/acs.nanolett.1c03841, 10.1002/aelm.202201112, 10.14278/rodare.1421, 10.14278/rodare.1852, 10.1007/s44210-025-00058-2, 10.1103/PhysRevB.47.558, 10.1103/PhysRevB.49.16223, 10.1088/0953-8984/6/40/015, 10.1103/PhysRevB.54.11169, 10.1016/0927-0256(96)00008-0, 10.1063/5.0176308
Identical to:
https://www.hzdr.de/publications/Publ-42857
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License (for files):
Creative Commons Attribution 4.0 International

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