March 10, 2025 Dataset Open Access

Nihei, Anastasiia; Barnowsky, Tom; Friedrich, Rico

Dublin Core Export

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  <dc:contributor>Nihei, Anastasiia</dc:contributor>
  <dc:contributor>Barnowsky, Tom</dc:contributor>
  <dc:contributor>Friedrich, Rico</dc:contributor>
  <dc:creator>Nihei, Anastasiia</dc:creator>
  <dc:creator>Barnowsky, Tom</dc:creator>
  <dc:creator>Friedrich, Rico</dc:creator>
  <dc:date>2025-03-10</dc:date>
  <dc:description>This dataset includes the primary research data for the publication "Non-van der Waals Heterostructures" by A. Nihei, T. Barnowsky, and R. Friedrich. The dataset encompasses all heterostructure calculations performed in the study.

Repository Structure

The dataset is systematically organized into four primary directories:

Diamagnetic_diamagnetic/ – Contains computational results for heterostructures composed of two diamagnetic components.
Diamagnetic_magnetic/ – Contains computational results for heterostructures comprising one diamagnetic and one magnetic component.
Magnetic_magnetic/ – Contains computational results for systems consisting of two magnetic components.
Supplementary/ - Contains additional computations that complement the main heterostructure datasets:

    - Convergence_Test/ - Contains convergence tests with respect to k-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 k-point sampling in the xy-plane: for instance, a folder labeled 3 corresponds to a 3×3×1 k-point grid.

    - HSE06/ - 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.
    - Reference/ – Contains computational results for graphene homobilayer systems.
    - Shifted_Fe2O3_MgTiO3/ - Contains computational results for 9×9 grid of calculations for possible shifts in the Fe2O3_MgTiO3 heterostructure.
    - Strain_Effect/ - Contains computational results for single layers with a cell strained as in the HS, but relaxed atomic structure.


Naming Conventions

Each heterostructure is identified by a systematic naming scheme, structured as follows:

Component1_Component2_NumberOfAtoms_TwistAngle_Strain_Functional

, where

NumberOfAtoms - Total number of atoms in the unit cell
TwistAngle – Twist angle (degrees) between 2D components
Strain – Initial strain applied to individual components in the resulting heterostructure
Functional – Exchange-correlation functional and theoretical level employed (plain PBE(+U), PBE(+U)+D3, SCAN+rVV10)

Each shifted Fe2O3_MgTiO3 heterostructure is identified by a systematic naming scheme, structured as follows:

Shift_x_y

, 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).


Computational Data Organization

Structural relaxation steps and convergence results are stored within the main directory named according to the previously defined convention for the heterostructure.
Each system directory contains the following subdirectories:

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


Additional Considerations

Large-scale systems – Calculations for extended systems with up to 140 atoms are included.

Fe2O3_MgTiO3 twisted systems – The initial aflow.in (260 atoms) files and computational results (140 atoms) for these large systems are located in the Fe2O3_MgTiO3 directory under Diamagnetic_magnetic/.


Methodology

The monolayer structures used in this study originate from two previous publications [1,2].

The primary data for this systems can be obtained via the following links:

https://doi.org/10.14278/rodare.1421
https://doi.org/10.14278/rodare.1852

All heterostructures are generated by a custom “hetbuilder” implementation of the coincidence lattice method within the AFLOW software for materials design [3].  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].

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(+U) structures. Shifted Fe2O3_MgTiO3 heterostructures were only vertically relaxed via selective dynamics.

The dataset enables reproducibility of the results presented in the associated publication.</dc:description>
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  <dc:identifier>10.14278/rodare.4653</dc:identifier>
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  <dc:language>eng</dc:language>
  <dc:relation>doi:10.17815/jlsrf-3-159</dc:relation>
  <dc:relation>doi:10.1021/acs.nanolett.1c03841</dc:relation>
  <dc:relation>doi:10.1002/aelm.202201112</dc:relation>
  <dc:relation>doi:10.14278/rodare.1421</dc:relation>
  <dc:relation>doi:10.14278/rodare.1852</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-41082</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-41218</dc:relation>
  <dc:relation>doi:10.14278/rodare.3621</dc:relation>
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  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>2D materials</dc:subject>
  <dc:subject>non-van der Waals compounds</dc:subject>
  <dc:subject>heterostructures</dc:subject>
  <dc:subject>interface design</dc:subject>
  <dc:subject>magnetism</dc:subject>
  <dc:subject>data-driven research</dc:subject>
  <dc:subject>computational materials science</dc:subject>
  <dc:subject>high-throughput computing</dc:subject>
  <dc:title>Data publication: Non-van der Waals Heterostructures</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
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