October 23, 2026 Dataset Open Access

Nihei, Anastasiia; Friedrich, Rico

Dublin Core Export

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  <dc:contributor>Nihei, Anastasiia</dc:contributor>
  <dc:contributor>Friedrich, Rico</dc:contributor>
  <dc:creator>Nihei, Anastasiia</dc:creator>
  <dc:creator>Friedrich, Rico</dc:creator>
  <dc:date>2026-10-23</dc:date>
  <dc:description>This repository contains the computational data supporting the publication "Mixing and Preserving Properties of Non-van der Waals 2D Materials in Sandwich-like Heterostructures." by A. Nihei and R. Friedrich. The dataset, hosted on RODARE, encompasses all heterostructure calculations performed in the study.

Repository Structure

The dataset is systematically organized into five primary directories:

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


Computational Data Organization

# Sandwich-like Heterostructures

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

For the Fe2O3_MoS2 case each heterostructure is identified by a systematic naming scheme, structured as follows:

Component1_Component2_NumberOfAtoms_TwistAngle_Strain_StructureNumber

, 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
StructureNumber – Heterostructure number, assigned by the tool, with which it was generated

# Bilayers and Single Layers

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

# Band Structure Comparisons

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


Additional Data Organization

Some directories contain the following subdirectories:

BANDS_DOS/ – Computed electronic band structures and density of states (DOS).
CHGdiff/  – 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.
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.


Methodology

The bilayer heterostructures used in this study originate from the previous publication [1]:

https://doi.org/10.1016/j.actamat.2026.122370

The primary data for these systems can be obtained via the following link:

https://doi.org/10.14278/rodare.4653

All heterostructures are generated by a custom “hetbuilder” implementation of the coincidence lattice method within the AFLOW software for materials design [2].  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 [3].

The dataset enables reproducibility of the results presented in the associated publication.

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  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
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  <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>computational materials science</dc:subject>
  <dc:subject>data-driven research</dc:subject>
  <dc:title>Data Publication: Mixing and Preserving Properties of Non-van der Waals 2D Materials in Sandwich-like Heterostructures</dc:title>
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