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Data Publication: Mixing and Preserving Properties of Non-van der Waals 2D Materials in Sandwich-like Heterostructures

Nihei, Anastasiia; Friedrich, Rico

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        "name": "Nihei, Anastasiia", 
        "affiliation": "Theoretical Chemistry, Technische Universit\u00e4t Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany"
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        "orcid": "0000-0002-4066-3840", 
        "name": "Friedrich, Rico", 
        "affiliation": "Theoretical Chemistry, Technische Universit\u00e4t Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany"
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        "name": "Nihei, Anastasiia", 
        "affiliation": "Theoretical Chemistry, Technische Universit\u00e4t Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany"
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        "name": "Friedrich, Rico", 
        "affiliation": "Theoretical Chemistry, Technische Universit\u00e4t Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany"
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    "description": "<p>This repository contains the computational data supporting the publication &quot;Mixing and Preserving Properties of Non-van der Waals 2D Materials in Sandwich-like Heterostructures.&quot; by A. Nihei and R. Friedrich. The dataset, hosted on RODARE, encompasses all heterostructure calculations performed in the study.</p>\n\n<p><strong>Repository Structure</strong></p>\n\n<p>The dataset is systematically organized into five primary directories:</p>\n\n<p>Non-vdW/ &ndash; Contains computational results for sandwich-like heterostructures composed of three non-van der Waals (non-vdW) components.<br>\nVdW_non-vdW/ &ndash; Contains computational results for sandwich-like heterostructures composed of two vdW and one non-vdW components.<br>\nNon-vdW_bilayers/ &ndash; Contains computational results for bilayer heterostructures calculated on the same level of theory as sandwich-like heterostructures for direct comparison.<br>\nSingle_layers/ &ndash; Contains computational results for single layers, required for binding energy calculations.<br>\nBS_comparison/ - Contains additional computations needed for analysing band structures of bi- and trilayers.</p>\n\n<p><br>\n<strong>Computational Data Organization</strong></p>\n\n<p># Sandwich-like Heterostructures</p>\n\n<p>In Non-vdW/ and VdW_non-vdW/ folders the heterostructure is named after the components of which it consists. Each subdirectory contains calculations with two levels of theory (D3 (read PBE(+U)+D3) or SCAN+rVV10).&nbsp;<br>\nWithin each SCAN+rVV10/ directory, the following subdirectories are provided:<br>\n&nbsp; &nbsp; BANDS_DOS_PBE/ &ndash; Contains electronic band structure calculations performed using PBE(+U) on geometries relaxed with SCAN+rVV10.<br>\n&nbsp; &nbsp; DOS/ &ndash; Contains static calculations performed using SCAN+rVV10 to obtain the density of states (DOS).&nbsp;<br>\nFor magnetic systems, calculations are provided for antiferromagnetic (AFM) and, where available, ferromagnetic (FM) configurations.</p>\n\n<p>For the Fe2O3_MoS2 case each heterostructure is identified by a systematic naming scheme, structured as follows:</p>\n\n<p>Component1_Component2_NumberOfAtoms_TwistAngle_Strain_StructureNumber</p>\n\n<p>, where</p>\n\n<p>NumberOfAtoms - Total number of atoms in the unit cell<br>\nTwistAngle &ndash; Twist angle (degrees) between 2D components<br>\nStrain &ndash; Initial strain applied to individual components in the resulting heterostructure<br>\nStructureNumber &ndash; Heterostructure number, assigned by the tool, with which it was generated</p>\n\n<p># Bilayers and Single Layers</p>\n\n<p>Calculations for individual layers in Single_layers/ and bilayer heterostructures in Non-vdW_bilayers/ are stored in directories named according to the constituent components and the level of theory used.<br>\nThe naming conventions are:<br>\n&nbsp; &nbsp; Single layers: Component_Method<br>\n&nbsp; &nbsp; Bilayers: Component1_Component2_Method<br>\nThe Method field indicates the level of theory used: D3 or SCAN+rVV10. Here, D3 denotes calculations performed using PBE(+U)+D3 dispersion correction.</p>\n\n<p># Band Structure Comparisons</p>\n\n<p>The BS_comparison/ directory contains band structure calculations for single layers of Cr2O3 and Rh2O3, as well as Cr2O3/Fe2O3 and Cr2O3/Rh2O3 bilayers.&nbsp;<br>\nAll these calculations were performed using PBE(+U) on structures previously relaxed with SCAN+rVV10.</p>\n\n<p><br>\n<strong>Additional Data Organization</strong></p>\n\n<p>Some directories contain the following subdirectories:</p>\n\n<p>BANDS_DOS/ &ndash; Computed electronic band structures and density of states (DOS).<br>\nCHGdiff/&nbsp; &ndash; Charge density difference calculations obtained by subtracting the charge densities of the isolated components from the charge density of the corresponding heterostructure, using static calculations.<br>\nIn the CHGdiff/ directory names, the suffixes _bottom and _top indicate whether the static calculation of an isolated layer corresponds to the bottom or top layer, respectively, of the sandwich-like heterostructure.</p>\n\n<p><br>\n<strong>Methodology</strong></p>\n\n<p>The bilayer heterostructures used in this study originate from the previous publication [1]:</p>\n\n<p>https://doi.org/10.1016/j.actamat.2026.122370</p>\n\n<p>The primary data for these systems can be obtained via the following link:</p>\n\n<p>https://doi.org/10.14278/rodare.4653</p>\n\n<p>All heterostructures are generated by a custom &ldquo;hetbuilder&rdquo; implementation of the coincidence lattice method within the AFLOW software for materials design [2].&nbsp; The AFLOW internal automatic determination of k-point sets is used in conjunction with an extension for 2D systems enabling only in-plane sampling. Further information will be available in the publication&nbsp;[3].</p>\n\n<p>The dataset enables reproducibility of the results presented in the associated publication.</p>\n\n<p>&nbsp;</p>", 
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    "title": "Data Publication: Mixing and Preserving Properties of Non-van der Waals 2D Materials in Sandwich-like Heterostructures", 
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    "references": [
      "[1] A. Nihei, T. Barnowsky, and R. Friedrich, Acta Mater. 315, 122370 (2026).", 
      "[2] S. Divilov et al., High Entropy Alloys Mater. 3, 178 (2025).", 
      "[3] A. Nihei, T. Barnowsky, R. Kempt, S. Curtarolo, and R. Friedrich, manuscript in preparation (2026)."
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Publication date:
October 23, 2026
DOI:
10.14278/rodare.5111

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Keyword(s):
2D materials non-van der Waals compounds heterostructures interface design magnetism computational materials science data-driven research
Related identifiers:
Cites:
10.1016/j.actamat.2026.122370, 10.14278/rodare.4653
Identical to:
https://www.hzdr.de/publications/Publ-44166
References:
10.1021/acs.nanolett.1c03841, 10.1002/aelm.202201112, 10.14278/rodare.1421, 10.14278/rodare.1852
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