October 23, 2026 Dataset Open Access

Nihei, Anastasiia; Friedrich, Rico

DCAT Export

<?xml version='1.0' encoding='utf-8'?>
<rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:adms="http://www.w3.org/ns/adms#" xmlns:cnt="http://www.w3.org/2011/content#" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:dct="http://purl.org/dc/terms/" xmlns:dctype="http://purl.org/dc/dcmitype/" xmlns:dcat="http://www.w3.org/ns/dcat#" xmlns:duv="http://www.w3.org/ns/duv#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:frapo="http://purl.org/cerif/frapo/" xmlns:geo="http://www.w3.org/2003/01/geo/wgs84_pos#" xmlns:gsp="http://www.opengis.net/ont/geosparql#" xmlns:locn="http://www.w3.org/ns/locn#" xmlns:org="http://www.w3.org/ns/org#" xmlns:owl="http://www.w3.org/2002/07/owl#" xmlns:prov="http://www.w3.org/ns/prov#" xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#" xmlns:schema="http://schema.org/" xmlns:skos="http://www.w3.org/2004/02/skos/core#" xmlns:vcard="http://www.w3.org/2006/vcard/ns#" xmlns:wdrs="http://www.w3.org/2007/05/powder-s#">
  <rdf:Description rdf:about="https://doi.org/10.14278/rodare.5111">
    <rdf:type rdf:resource="http://www.w3.org/ns/dcat#Dataset"/>
    <dct:type rdf:resource="http://purl.org/dc/dcmitype/Dataset"/>
    <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.14278/rodare.5111</dct:identifier>
    <foaf:page rdf:resource="https://doi.org/10.14278/rodare.5111"/>
    <dct:creator>
      <rdf:Description rdf:about="http://orcid.org/0009-0006-0851-709X">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Nihei, Anastasiia</foaf:name>
        <foaf:givenName>Anastasiia</foaf:givenName>
        <foaf:familyName>Nihei</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany &amp; Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:creator>
      <rdf:Description rdf:about="http://orcid.org/0000-0002-4066-3840">
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>Friedrich, Rico</foaf:name>
        <foaf:givenName>Rico</foaf:givenName>
        <foaf:familyName>Friedrich</foaf:familyName>
        <org:memberOf>
          <foaf:Organization>
            <foaf:name>Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany &amp; Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany</foaf:name>
          </foaf:Organization>
        </org:memberOf>
      </rdf:Description>
    </dct:creator>
    <dct:title>Data Publication: Mixing and Preserving Properties of Non-van der Waals 2D Materials in Sandwich-like Heterostructures</dct:title>
    <dct:publisher>
      <foaf:Agent>
        <foaf:name>Rodare</foaf:name>
      </foaf:Agent>
    </dct:publisher>
    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2026</dct:issued>
    <dcat:keyword>2D materials</dcat:keyword>
    <dcat:keyword>non-van der Waals compounds</dcat:keyword>
    <dcat:keyword>heterostructures</dcat:keyword>
    <dcat:keyword>interface design</dcat:keyword>
    <dcat:keyword>magnetism</dcat:keyword>
    <dcat:keyword>computational materials science</dcat:keyword>
    <dcat:keyword>data-driven research</dcat:keyword>
    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2026-10-23</dct:issued>
    <dct:language rdf:resource="http://publications.europa.eu/resource/authority/language/ENG"/>
    <owl:sameAs rdf:resource="https://rodare.hzdr.de/record/5111"/>
    <adms:identifier>
      <adms:Identifier>
        <skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://rodare.hzdr.de/record/5111</skos:notation>
      </adms:Identifier>
    </adms:identifier>
    <dct:relation rdf:resource="https://doi.org/10.1016/j.actamat.2026.122370"/>
    <dct:relation rdf:resource="https://doi.org/10.14278/rodare.4653"/>
    <dct:references rdf:resource="https://doi.org/10.1021/acs.nanolett.1c03841"/>
    <dct:references rdf:resource="https://doi.org/10.1002/aelm.202201112"/>
    <dct:references rdf:resource="https://doi.org/10.14278/rodare.1421"/>
    <dct:references rdf:resource="https://doi.org/10.14278/rodare.1852"/>
    <owl:sameAs rdf:resource="https://www.hzdr.de/publications/Publ-44166"/>
    <dct:isVersionOf rdf:resource="https://doi.org/10.14278/rodare.5110"/>
    <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/crc1415"/>
    <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/fwi"/>
    <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/hzdr"/>
    <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/ibc"/>
    <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/matter"/>
    <dct:isPartOf rdf:resource="https://rodare.hzdr.de/communities/rodare"/>
    <owl:versionInfo>1</owl:versionInfo>
    <dct:description>&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;</dct:description>
    <dct:description xml:lang="">{"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)."]}</dct:description>
    <dct:accessRights rdf:resource="http://publications.europa.eu/resource/authority/access-right/PUBLIC"/>
    <dct:accessRights>
      <dct:RightsStatement rdf:about="info:eu-repo/semantics/openAccess">
        <rdfs:label>Open Access</rdfs:label>
      </dct:RightsStatement>
    </dct:accessRights>
    <dcat:distribution>
      <dcat:Distribution>
        <dct:rights>
          <dct:RightsStatement rdf:about="https://creativecommons.org/licenses/by/4.0/legalcode">
            <rdfs:label>Creative Commons Attribution 4.0 International</rdfs:label>
          </dct:RightsStatement>
        </dct:rights>
        <dcat:accessURL rdf:resource="https://doi.org/10.14278/rodare.5111"/>
      </dcat:Distribution>
    </dcat:distribution>
  </rdf:Description>
</rdf:RDF>