October 23, 2026 Dataset Open Access

Nihei, Anastasiia; Friedrich, Rico

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  <identifier identifierType="DOI">10.14278/rodare.5111</identifier>
  <creators>
    <creator>
      <creatorName>Nihei, Anastasiia</creatorName>
      <givenName>Anastasiia</givenName>
      <familyName>Nihei</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0009-0006-0851-709X</nameIdentifier>
      <affiliation>Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany &amp; Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany</affiliation>
    </creator>
    <creator>
      <creatorName>Friedrich, Rico</creatorName>
      <givenName>Rico</givenName>
      <familyName>Friedrich</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-4066-3840</nameIdentifier>
      <affiliation>Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany &amp; Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Data Publication: Mixing and Preserving Properties of Non-van der Waals 2D Materials in Sandwich-like Heterostructures</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2026</publicationYear>
  <subjects>
    <subject>2D materials</subject>
    <subject>non-van der Waals compounds</subject>
    <subject>heterostructures</subject>
    <subject>interface design</subject>
    <subject>magnetism</subject>
    <subject>computational materials science</subject>
    <subject>data-driven research</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2026-10-23</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Dataset"/>
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    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/5111</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="Cites">10.1016/j.actamat.2026.122370</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="Cites">10.14278/rodare.4653</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="References">10.1021/acs.nanolett.1c03841</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="References">10.1002/aelm.202201112</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="References">10.14278/rodare.1421</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="References">10.14278/rodare.1852</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-44166</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.5110</relatedIdentifier>
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  <version>1</version>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;This repository contains the computational data supporting the publication &amp;quot;Mixing and Preserving Properties of Non-van der Waals 2D Materials in Sandwich-like Heterostructures.&amp;quot; by A. Nihei and R. Friedrich. The dataset, hosted on RODARE, encompasses all heterostructure calculations performed in the study.&lt;/p&gt;

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

&lt;p&gt;The dataset is systematically organized into five primary directories:&lt;/p&gt;

&lt;p&gt;Non-vdW/ &amp;ndash; Contains computational results for sandwich-like heterostructures composed of three non-van der Waals (non-vdW) components.&lt;br&gt;
VdW_non-vdW/ &amp;ndash; Contains computational results for sandwich-like heterostructures composed of two vdW and one non-vdW components.&lt;br&gt;
Non-vdW_bilayers/ &amp;ndash; Contains computational results for bilayer heterostructures calculated on the same level of theory as sandwich-like heterostructures for direct comparison.&lt;br&gt;
Single_layers/ &amp;ndash; Contains computational results for single layers, required for binding energy calculations.&lt;br&gt;
BS_comparison/ - Contains additional computations needed for analysing band structures of bi- and trilayers.&lt;/p&gt;

&lt;p&gt;&lt;br&gt;
&lt;strong&gt;Computational Data Organization&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;# Sandwich-like Heterostructures&lt;/p&gt;

&lt;p&gt;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).&amp;nbsp;&lt;br&gt;
Within each SCAN+rVV10/ directory, the following subdirectories are provided:&lt;br&gt;
&amp;nbsp; &amp;nbsp; BANDS_DOS_PBE/ &amp;ndash; Contains electronic band structure calculations performed using PBE(+U) on geometries relaxed with SCAN+rVV10.&lt;br&gt;
&amp;nbsp; &amp;nbsp; DOS/ &amp;ndash; Contains static calculations performed using SCAN+rVV10 to obtain the density of states (DOS).&amp;nbsp;&lt;br&gt;
For magnetic systems, calculations are provided for antiferromagnetic (AFM) and, where available, ferromagnetic (FM) configurations.&lt;/p&gt;

&lt;p&gt;For the Fe2O3_MoS2 case each heterostructure is identified by a systematic naming scheme, structured as follows:&lt;/p&gt;

&lt;p&gt;Component1_Component2_NumberOfAtoms_TwistAngle_Strain_StructureNumber&lt;/p&gt;

&lt;p&gt;, where&lt;/p&gt;

&lt;p&gt;NumberOfAtoms - Total number of atoms in the unit cell&lt;br&gt;
TwistAngle &amp;ndash; Twist angle (degrees) between 2D components&lt;br&gt;
Strain &amp;ndash; Initial strain applied to individual components in the resulting heterostructure&lt;br&gt;
StructureNumber &amp;ndash; Heterostructure number, assigned by the tool, with which it was generated&lt;/p&gt;

&lt;p&gt;# Bilayers and Single Layers&lt;/p&gt;

&lt;p&gt;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.&lt;br&gt;
The naming conventions are:&lt;br&gt;
&amp;nbsp; &amp;nbsp; Single layers: Component_Method&lt;br&gt;
&amp;nbsp; &amp;nbsp; Bilayers: Component1_Component2_Method&lt;br&gt;
The Method field indicates the level of theory used: D3 or SCAN+rVV10. Here, D3 denotes calculations performed using PBE(+U)+D3 dispersion correction.&lt;/p&gt;

&lt;p&gt;# Band Structure Comparisons&lt;/p&gt;

&lt;p&gt;The BS_comparison/ directory contains band structure calculations for single layers of Cr2O3 and Rh2O3, as well as Cr2O3/Fe2O3 and Cr2O3/Rh2O3 bilayers.&amp;nbsp;&lt;br&gt;
All these calculations were performed using PBE(+U) on structures previously relaxed with SCAN+rVV10.&lt;/p&gt;

&lt;p&gt;&lt;br&gt;
&lt;strong&gt;Additional Data Organization&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;Some directories contain the following subdirectories:&lt;/p&gt;

&lt;p&gt;BANDS_DOS/ &amp;ndash; Computed electronic band structures and density of states (DOS).&lt;br&gt;
CHGdiff/&amp;nbsp; &amp;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.&lt;br&gt;
In 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.&lt;/p&gt;

&lt;p&gt;&lt;br&gt;
&lt;strong&gt;Methodology&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;The bilayer heterostructures used in this study originate from the previous publication [1]:&lt;/p&gt;

&lt;p&gt;https://doi.org/10.1016/j.actamat.2026.122370&lt;/p&gt;

&lt;p&gt;The primary data for these systems can be obtained via the following link:&lt;/p&gt;

&lt;p&gt;https://doi.org/10.14278/rodare.4653&lt;/p&gt;

&lt;p&gt;All heterostructures are generated by a custom &amp;ldquo;hetbuilder&amp;rdquo; implementation of the coincidence lattice method within the AFLOW software for materials design [2].&amp;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&amp;nbsp;[3].&lt;/p&gt;

&lt;p&gt;The dataset enables reproducibility of the results presented in the associated publication.&lt;/p&gt;

&lt;p&gt;&amp;nbsp;&lt;/p&gt;</description>
    <description descriptionType="Other">{"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)."]}</description>
  </descriptions>
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