March 10, 2025 Dataset Open Access

Nihei, Anastasiia; Barnowsky, Tom; Friedrich, Rico

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{
  "author": [
    {
      "family": "Nihei, Anastasiia"
    }, 
    {
      "family": "Barnowsky, Tom"
    }, 
    {
      "family": "Friedrich, Rico"
    }
  ], 
  "id": "4653", 
  "abstract": "<p>This dataset includes the primary research data for the publication &quot;Non-van der Waals Heterostructures&quot;&nbsp;by A. Nihei, T. Barnowsky, and R. Friedrich. The dataset 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 four primary directories:</p>\n\n<p><em>Diamagnetic_diamagnetic/</em> &ndash; Contains computational results for heterostructures composed of two diamagnetic components.<br>\n<em>Diamagnetic_magnetic/</em> &ndash; Contains computational results for heterostructures comprising one diamagnetic and one magnetic component.<br>\n<em>Magnetic_magnetic/</em> &ndash; Contains computational results for systems consisting of two magnetic components.<br>\n<em>Supplementary/</em> - Contains additional computations that complement the main heterostructure datasets:</p>\n\n<p>&nbsp; &nbsp; -&nbsp;<em>Convergence_Test/</em> - Contains convergence tests with respect to <em>k</em>-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 <em>k</em>-point sampling in the xy-plane: for instance, a folder labeled 3 corresponds to a 3&times;3&times;1 <em>k</em>-point grid.</p>\n\n<p>&nbsp; &nbsp; - <em>HSE06/</em> - 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.<br>\n&nbsp; &nbsp; - <em>Reference</em>/ &ndash; Contains computational results for graphene homobilayer systems.<br>\n&nbsp; &nbsp; - <em>Shifted_Fe2O3_MgTiO3</em>/ - Contains computational results for 9&times;9 grid of calculations for possible shifts in the Fe<sub>2</sub>O<sub>3</sub>_MgTiO<sub>3</sub> heterostructure.<br>\n&nbsp; &nbsp; - <em>Strain_Effect</em>/ - Contains computational results for single layers with a cell strained as in the HS, but relaxed atomic structure.</p>\n\n<p><br>\n<strong>Naming Conventions</strong></p>\n\n<p>Each heterostructure is identified by a systematic naming scheme, structured as follows:</p>\n\n<p>Component1_Component2_NumberOfAtoms_TwistAngle_Strain_Functional</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>\nFunctional &ndash; Exchange-correlation functional and theoretical level employed (plain PBE(+<em>U</em>), PBE(+<em>U</em>)+D3, SCAN+rVV10)</p>\n\n<p>Each shifted Fe<sub>2</sub>O<sub>3</sub>_MgTiO<sub>3</sub> heterostructure is identified by a systematic naming scheme, structured as follows:</p>\n\n<p>Shift_x_y</p>\n\n<p>, 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).</p>\n\n<p><br>\n<strong>Computational Data Organization</strong></p>\n\n<p>Structural relaxation steps and convergence results are stored within the main directory named according to the previously defined convention for the heterostructure.<br>\nEach system directory contains the following subdirectories:</p>\n\n<p><em>BANDS_DOS/</em> &ndash; Computed electronic band structures and density of states (DOS). Only density of states (DOS) is available for SCAN+rVV10 and some PBE(+<em>U</em>)+D3 calculations.<br>\ndensity_difference/ (if present) &ndash; Charge density difference calculations, where charge densities of static calculations of individual systems were subtracted from the heterostructure charge density.<br>\n<em>PARCHG/</em> (if present) &ndash; Partial charge density calculations for specified bands.<br>\n<em>PHONONS/</em> (if present) - Phonon band structure data stored in JSON format.</p>\n\n<p><br>\n<strong>Additional Considerations</strong></p>\n\n<p>Large-scale systems &ndash; Calculations for extended systems with up to 140 atoms are included.</p>\n\n<p>Fe<sub>2</sub>O<sub>3</sub>_MgTiO<sub>3</sub> twisted systems &ndash; The initial aflow.in (260 atoms) files and computational results (140 atoms) for these large systems are located in the Fe<sub>2</sub>O<sub>3</sub>_MgTiO<sub>3</sub> directory under Diamagnetic_magnetic/.</p>\n\n<p><br>\n<strong>Methodology</strong></p>\n\n<p>The monolayer structures used in this study originate from two previous publications [1,2].</p>\n\n<p>The primary data for this systems can be obtained via the following links:</p>\n\n<p><a href=\"https://doi.org/10.14278/rodare.1421\">https://doi.org/10.14278/rodare.1421</a><br>\n<a href=\"https://doi.org/10.14278/rodare.1852\">https://doi.org/10.14278/rodare.1852</a></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 [3].&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].</p>\n\n<p>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(+<em>U</em>) structures. Shifted Fe<sub>2</sub>O<sub>3</sub>_MgTiO<sub>3</sub> heterostructures were only vertically relaxed via selective dynamics.</p>\n\n<p>The dataset enables reproducibility of the results presented in the associated publication.</p>", 
  "title": "Data publication: Non-van der Waals Heterostructures", 
  "publisher": "Rodare", 
  "DOI": "10.14278/rodare.4653", 
  "version": "3", 
  "type": "dataset", 
  "language": "eng", 
  "issued": {
    "date-parts": [
      [
        2025, 
        3, 
        10
      ]
    ]
  }
}