March 10, 2025 Dataset Open Access

Nihei, Anastasiia; Barnowsky, Tom; Friedrich, Rico

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  <identifier identifierType="DOI">10.14278/rodare.4653</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>Barnowsky, Tom</creatorName>
      <givenName>Tom</givenName>
      <familyName>Barnowsky</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-1626-4644</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 &amp; Center for Extreme Materials, Duke University, Durham, NC, 27708, USA</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Data publication: Non-van der Waals Heterostructures</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2025</publicationYear>
  <subjects>
    <subject>2D materials</subject>
    <subject>non-van der Waals compounds</subject>
    <subject>heterostructures</subject>
    <subject>interface design</subject>
    <subject>magnetism</subject>
    <subject>data-driven research</subject>
    <subject>computational materials science</subject>
    <subject>high-throughput computing</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2025-03-10</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Dataset"/>
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    <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>
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  <version>3</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>
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  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;This dataset includes the primary research data for the publication &amp;quot;Non-van der Waals Heterostructures&amp;quot;&amp;nbsp;by A. Nihei, T. Barnowsky, and R. Friedrich. The dataset 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 four primary directories:&lt;/p&gt;

&lt;p&gt;&lt;em&gt;Diamagnetic_diamagnetic/&lt;/em&gt; &amp;ndash; Contains computational results for heterostructures composed of two diamagnetic components.&lt;br&gt;
&lt;em&gt;Diamagnetic_magnetic/&lt;/em&gt; &amp;ndash; Contains computational results for heterostructures comprising one diamagnetic and one magnetic component.&lt;br&gt;
&lt;em&gt;Magnetic_magnetic/&lt;/em&gt; &amp;ndash; Contains computational results for systems consisting of two magnetic components.&lt;br&gt;
&lt;em&gt;Supplementary/&lt;/em&gt; - Contains additional computations that complement the main heterostructure datasets:&lt;/p&gt;

&lt;p&gt;&amp;nbsp; &amp;nbsp; -&amp;nbsp;&lt;em&gt;Convergence_Test/&lt;/em&gt; - Contains convergence tests with respect to &lt;em&gt;k&lt;/em&gt;-point density. It includes calculations for structural relaxation (relax_convergence) and for static and band structure evaluations (bands_dos_convergence). The folder naming convention reflects the &lt;em&gt;k&lt;/em&gt;-point sampling in the xy-plane: for instance, a folder labeled 3 corresponds to a 3&amp;times;3&amp;times;1 &lt;em&gt;k&lt;/em&gt;-point grid.&lt;/p&gt;

&lt;p&gt;&amp;nbsp; &amp;nbsp; - &lt;em&gt;HSE06/&lt;/em&gt; - Contains computational results of electronic band structure and density of states (BANDS_DOS) or only static runs (SCF_Only) for heterostructures and single layers calculated with the HSE06 functional.&lt;br&gt;
&amp;nbsp; &amp;nbsp; - &lt;em&gt;Reference&lt;/em&gt;/ &amp;ndash; Contains computational results for graphene homobilayer systems.&lt;br&gt;
&amp;nbsp; &amp;nbsp; - &lt;em&gt;Shifted_Fe2O3_MgTiO3&lt;/em&gt;/ - Contains computational results for 9&amp;times;9 grid of calculations for possible shifts in the Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;_MgTiO&lt;sub&gt;3&lt;/sub&gt; heterostructure.&lt;br&gt;
&amp;nbsp; &amp;nbsp; - &lt;em&gt;Strain_Effect&lt;/em&gt;/ - Contains computational results for single layers with a cell strained as in the HS, but relaxed atomic structure.&lt;/p&gt;

&lt;p&gt;&lt;br&gt;
&lt;strong&gt;Naming Conventions&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;Each heterostructure is identified by a systematic naming scheme, structured as follows:&lt;/p&gt;

&lt;p&gt;Component1_Component2_NumberOfAtoms_TwistAngle_Strain_Functional&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;
Functional &amp;ndash; Exchange-correlation functional and theoretical level employed (plain PBE(+&lt;em&gt;U&lt;/em&gt;), PBE(+&lt;em&gt;U&lt;/em&gt;)+D3, SCAN+rVV10)&lt;/p&gt;

&lt;p&gt;Each shifted Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;_MgTiO&lt;sub&gt;3&lt;/sub&gt; heterostructure is identified by a systematic naming scheme, structured as follows:&lt;/p&gt;

&lt;p&gt;Shift_x_y&lt;/p&gt;

&lt;p&gt;, where inner Fe cation is shifted by (x;y) grid points from the origin (the shifts in x and y directions are changed by the increment of 1/9 of the lattice constant).&lt;/p&gt;

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

&lt;p&gt;Structural relaxation steps and convergence results are stored within the main directory named according to the previously defined convention for the heterostructure.&lt;br&gt;
Each system directory contains the following subdirectories:&lt;/p&gt;

&lt;p&gt;&lt;em&gt;BANDS_DOS/&lt;/em&gt; &amp;ndash; Computed electronic band structures and density of states (DOS). Only density of states (DOS) is available for SCAN+rVV10 and some PBE(+&lt;em&gt;U&lt;/em&gt;)+D3 calculations.&lt;br&gt;
density_difference/ (if present) &amp;ndash; Charge density difference calculations, where charge densities of static calculations of individual systems were subtracted from the heterostructure charge density.&lt;br&gt;
&lt;em&gt;PARCHG/&lt;/em&gt; (if present) &amp;ndash; Partial charge density calculations for specified bands.&lt;br&gt;
&lt;em&gt;PHONONS/&lt;/em&gt; (if present) - Phonon band structure data stored in JSON format.&lt;/p&gt;

&lt;p&gt;&lt;br&gt;
&lt;strong&gt;Additional Considerations&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;Large-scale systems &amp;ndash; Calculations for extended systems with up to 140 atoms are included.&lt;/p&gt;

&lt;p&gt;Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;_MgTiO&lt;sub&gt;3&lt;/sub&gt; twisted systems &amp;ndash; The initial aflow.in (260 atoms) files and computational results (140 atoms) for these large systems are located in the Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;_MgTiO&lt;sub&gt;3&lt;/sub&gt; directory under Diamagnetic_magnetic/.&lt;/p&gt;

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

&lt;p&gt;The monolayer structures used in this study originate from two previous publications [1,2].&lt;/p&gt;

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

&lt;p&gt;&lt;a href="https://doi.org/10.14278/rodare.1421"&gt;https://doi.org/10.14278/rodare.1421&lt;/a&gt;&lt;br&gt;
&lt;a href="https://doi.org/10.14278/rodare.1852"&gt;https://doi.org/10.14278/rodare.1852&lt;/a&gt;&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 [3].&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 [4].&lt;/p&gt;

&lt;p&gt;Most calculations were carried out using the AFLOW framework, which automated the execution of VASP calculations [5-9]. Partial charge density and HSE06 calculations were executed exclusively with VASP, independent of AFLOW. HSE06 runs were preformed using the pre-relaxed PBE(+&lt;em&gt;U&lt;/em&gt;) structures. Shifted Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;_MgTiO&lt;sub&gt;3&lt;/sub&gt; heterostructures were only vertically relaxed via selective dynamics.&lt;/p&gt;

&lt;p&gt;The dataset enables reproducibility of the results presented in the associated publication.&lt;/p&gt;</description>
    <description descriptionType="Other">{"references": ["[1] Friedrich et al., Nano Lett. 22, 989, (2022).", "[2] Barnowsky et al., Adv. Electron. Mater. 9, 2201112, (2023).", "[3] S. Divilov et al., High Entropy Alloys Mater. 3, 178 (2025).", "[4] A. Nihei, T. Barnowsky, R. Kempt, S. Curtarolo, and R. Friedrich, manuscript in preparation (2026).", "[5] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).", "[6] P. E. Bl\u00f6chl, O. Jepsen, and O. K. Andersen, Phys. Rev. B 49, 16223 (1994).", "[7] G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).", "[8] G. Kresse and J. Furthm\u00fcller, Phys. Rev. B 54, 11169 (1996).", "[9] G. Kresse and J. Furthm\u00fcller, Comput. Mater. Sci. 6, 15 (1996)."]}</description>
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