Data publication: Non-van der Waals Heterostructures

2026-06-16T12:31:25Z https://rodare.hzdr.de/oai2d

oai:rodare.hzdr.de:4653 2026-06-02T09:35:49Z openaire_data user-crc1415 user-fwi user-hzdr user-ibc user-matter user-rodare

true 3.1 HZDR.RODARE 10.14278/rodare.4653 Nihei, Anastasiia 0009-0006-0851-709X Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany Barnowsky, Tom 0000-0003-1626-4644 Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany Friedrich, Rico 0000-0002-4066-3840 Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany & Center for Extreme Materials, Duke University, Durham, NC, 27708, USA Data publication: Non-van der Waals Heterostructures Rodare 2025 2D materials non-van der Waals compounds heterostructures interface design magnetism data-driven research computational materials science high-throughput computing Nihei, Anastasiia 0009-0006-0851-709X Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany Barnowsky, Tom 0000-0003-1626-4644 Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany Friedrich, Rico 0000-0002-4066-3840 Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany & Center for Extreme Materials, Duke University, Durham, NC, 27708, USA 2025-03-10 en https://rodare.hzdr.de/record/4653 10.17815/jlsrf-3-159 10.1021/acs.nanolett.1c03841 10.1002/aelm.202201112 10.14278/rodare.1421 10.14278/rodare.1852 https://www.hzdr.de/publications/Publ-41082 https://www.hzdr.de/publications/Publ-41218 10.14278/rodare.3621 https://rodare.hzdr.de/communities/crc1415 https://rodare.hzdr.de/communities/fwi https://rodare.hzdr.de/communities/hzdr https://rodare.hzdr.de/communities/ibc https://rodare.hzdr.de/communities/matter https://rodare.hzdr.de/communities/rodare 3 Creative Commons Attribution 4.0 International Open Access 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: <a href="https://doi.org/10.14278/rodare.1421">https://doi.org/10.14278/rodare.1421</a> <a href="https://doi.org/10.14278/rodare.1852">https://doi.org/10.14278/rodare.1852</a> 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. {"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)."]}