2026-06-19T06:17:16Z https://rodare.hzdr.de/oai2d

oai:rodare.hzdr.de:4442 2026-01-26T06:56:32Z openaire_data openaire_data user-fwi user-rodare user-matter user-ibc user-crc1415

Barnowsky, Tom Christie, Madeleine Nihei, Anastasiia Friedrich, Rico 2026-01-23 Primary Research Data for "Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials" Tom Barnowsky, Madeleine Christie, Anastasiia Nihei, and Rico Friedrich TU Dresden & Helmholtz-Zentrum Dresden-Rossendorf, Germany This dataset contains the primary data supporting the publication "Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials". Data Structure The dataset is organized according to the following directory template: . ├── binaries │ ├── 001_facet_Al2O3_ICSD_89664_PBE_relax_ions_cell_shape │ │ └── passivation_H2O_full │ │ ├── aflow.in │ │ ├── ... │ │ └── MD_300K_PROB_0.01 │ │ ├── INCAR.xz │ │ └── ... │ └── ... └── ternaries └── ... The data hierarchy consists of the following levels: System type: `binaries` (two chemical species) versus `ternaries` (three chemical species). Pristine slab data: Directories of the form `001_facet_*` contain pristine slab structures from Refs. [1,2]. These directories are left empty as this data can be acquired from the associated data publications [3,4]. H2O passivated slabs: The directories `passivation_H2O_full` contains AFLOW/VASP [5–10] input and output files for structural relaxation and electronic band structure calculations. Molecular dynamics simulations: The directories `MD_300K_PROB_0.01` contains VASP input and output files for molecular dynamics simulations at 300 K used to assess structural stability. Additional electronic analysis: For KSbO3, an additional subdirectory `electronic_details` inside `passivation_H2O_full` contains charge density differences, local electrostatic potentials, and partial charge densities. Solvation Calculations For the 11 systems identified as dynamically stable, a duplicate of the directory tree described above is provided with the suffix `_water_solvation`. These directories contain VASPsol++ [11] solvation-corrected calculations for both pristine slabs and H2O-passivated sheets. https://rodare.hzdr.de/record/4442 10.14278/rodare.4442 oai:rodare.hzdr.de:4442 eng doi:10.1021/acs.nanolett.1c03841 doi:10.1002/aelm.202201112 doi:10.14278/rodare.1421 doi:10.14278/rodare.1852 doi:10.1007/s44210-025-00058-2 doi:10.1103/PhysRevB.47.558 doi:10.1103/PhysRevB.49.16223 doi:10.1088/0953-8984/6/40/015 doi:10.1103/PhysRevB.54.11169 doi:10.1016/0927-0256(96)00008-0 doi:10.1063/5.0176308 url:https://www.hzdr.de/publications/Publ-42857 doi:10.14278/rodare.4441 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode 2D materials passivation non-van der Waals compounds high-throughput computing flat bands kagome lattice Data Publication: Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials info:eu-repo/semantics/other dataset

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

Nihei, Anastasiia Barnowsky, Tom Friedrich, Rico Nihei, Anastasiia Barnowsky, Tom Friedrich, Rico 2025-03-10 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. https://rodare.hzdr.de/record/4653 10.14278/rodare.4653 oai:rodare.hzdr.de:4653 eng doi:10.17815/jlsrf-3-159 doi:10.1021/acs.nanolett.1c03841 doi:10.1002/aelm.202201112 doi:10.14278/rodare.1421 doi:10.14278/rodare.1852 url:https://www.hzdr.de/publications/Publ-41082 url:https://www.hzdr.de/publications/Publ-41218 doi:10.14278/rodare.3621 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/hzdr url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode 2D materials non-van der Waals compounds heterostructures interface design magnetism data-driven research computational materials science high-throughput computing Data publication: Non-van der Waals Heterostructures info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:2751 2025-04-01T12:38:17Z openaire_data user-fwi user-matter user-rodare user-ibc user-crc1415

Barnowsky, Tom Curtarolo, Stefano Krasheninnikov, Arkady Heine, Thomas Friedrich, Rico 2024-01-16 This dataset includes the primary research data for the publication "Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation". https://rodare.hzdr.de/record/2751 10.14278/rodare.2751 oai:rodare.hzdr.de:2751 eng doi:10.17815/jlsrf-3-159 url:https://www.hzdr.de/publications/Publ-37642 url:https://www.hzdr.de/publications/Publ-37645 doi:10.1021/acs.nanolett.3c04777 doi:10.14278/rodare.2496 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode 2D materials magnetism non-van der Waals compounds passivation data-driven research computational materials science high-throughput computing Data publication: Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:3014 2025-02-18T06:53:13Z openaire_data user-rodare user-fwi user-ibc user-crc1415

Fekri, Zahra Chava, Phanish Hlawacek, Gregor Ghorbani Asl, Mahdi Kretschmer, Silvan Awan, Wajid Koladi Mootheri, Vivek Sycheva, Natalia George, Antony Turchanin, Andrey Watanabe, Kenji Taniguchi, Takashi Helm, Manfred Krasheninnikov, Arkady Erbe, Artur 2024-06-11 This study explores defect engineering in 2D materials using ion beam irradiation to modify the electrical and optical properties with potential in advancing quantum electronics and photonics. Helium and neon ions ranging from 5 to 7.5 keV are employed to manipulate charge transport in monolayer molybdenum disulfide (MoS2). In situ electrical characterization occurs without vacuum breakage post-irradiation. Raman and photoluminescence spectroscopy quantify ion irradiation’s impact on MoS2. Small doses of helium ion irradiation enhance monolayer MoS2 conductivity in field-effect transistor geometry by inducing doping and substrate charging. Findings reveal a strong correlation between the electrical properties of MoS2 and the primary ion used, as well as the substrate on which the irradiation occurred. Using hexagonal boron nitride (h-BN) as a buffer layer between MoS2 flake and SiO2 substrate yields distinct alterations in electrical behavior subsequent to ion irradiation compared to the MoS2 layer directly interfacing with SiO2. Molecular dynamics simulations and density functional theory provide insight into experimental results, emphasizing substrate influence on measured electrical properties post-ion irradiation. https://rodare.hzdr.de/record/3014 10.14278/rodare.3014 oai:rodare.hzdr.de:3014 doi:10.17815/jlsrf-3-159 doi:10.1002/aelm.202400037 url:https://www.hzdr.de/publications/Publ-39191 url:https://www.hzdr.de/publications/Publ-39152 doi:10.14278/rodare.3013 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode defects FET first-principles calculations ion irradiation monolayer MoS2 Data publication: Tuning the Electronic Characteristics of Monolayer MoS2-Based Transistors by Ion Irradiation: The Role of the Substrate info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:1422 2025-02-17T11:16:01Z openaire_data user-rodare user-fwi user-ibc user-crc1415

Friedrich, Rico Ghorbani-Asl, Mahdi Curtarolo, Stefano Krasheninnikov, Arkady V. 2022-02-09 This dataset includes the primary research data for the publication "Data-Driven Quest for Two-Dimensional Non-van der Waals Materials", https://doi.org/10.1021/acs.nanolett.1c03841. https://rodare.hzdr.de/record/1422 10.14278/rodare.1422 oai:rodare.hzdr.de:1422 doi:10.17815/jlsrf-3-159 doi:10.1021/acs.nanolett.1c03841 url:https://www.hzdr.de/publications/Publ-34133 url:https://www.hzdr.de/publications/Publ-33938 doi:10.14278/rodare.1421 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode 2D materials exfoliation data-driven research computational materials science high-throughput computing Data publication: Data-Driven Quest for Two-Dimensional Non-van der Waals Materials info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:3622 2026-06-02T09:35:49Z openaire_data user-crc1415 user-fwi user-hzdr user-ibc user-matter user-rodare

Nihei, Anastasiia Barnowsky, Tom Friedrich, Rico Nihei, Anastasiia Barnowsky, Tom Friedrich, Rico 2025-03-10 This dataset includes the primary research data for the publication "Non-van der Waals Heterostructures". https://rodare.hzdr.de/record/3622 10.14278/rodare.3622 oai:rodare.hzdr.de:3622 eng doi:10.17815/jlsrf-3-159 doi:10.1021/acs.nanolett.1c03841 doi:10.1002/aelm.202201112 doi:10.14278/rodare.1421 doi:10.14278/rodare.1852 url:https://www.hzdr.de/publications/Publ-41082 url:https://www.hzdr.de/publications/Publ-41218 doi:10.14278/rodare.3621 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/hzdr url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode 2D materials non-van der Waals compounds heterostructures interface design magnetism data-driven research computational materials science high-throughput computing Data publication: Non-van der Waals Heterostructures info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:2678 2025-04-01T12:38:16Z openaire_data user-fwi user-matter user-rodare user-ibc user-crc1415

Barnowsky, Tom Curtarolo, Stefano Krasheninnikov, Arkady Heine, Thomas Friedrich, Rico 2024-01-16 This dataset includes the primary research data for the publication "Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation". https://rodare.hzdr.de/record/2678 10.14278/rodare.2678 oai:rodare.hzdr.de:2678 eng doi:10.17815/jlsrf-3-159 url:https://www.hzdr.de/publications/Publ-37642 url:https://www.hzdr.de/publications/Publ-37645 doi:10.14278/rodare.2496 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/restrictedAccess 2D materials magnetism non-van der Waals compounds passivation data-driven research computational materials science high-throughput computing Data publication: Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:4687 2026-06-09T16:05:27Z software user-crc1415 user-fwi user-ibc user-matter user-rodare

Barnowsky, Tom Friedrich, Rico 2026-06-02 FINDSLAB: Software for Exfoliation and Cleavage of Crystals Tom Barnowsky & Rico Friedrich Technische Universität Dresden & Helmholtz-Zentrum Dresden-Rossendorf, Germany This program implements the XCP method to identify 2D materials from bulk materials by estimating bonding energies using a two-body potential model [1]. Potential Models The code supports a range of two-body potential parametrizations \(V(r)\), namely: Lennard-Jones + Yukawa Morse + Yukawa Mie + Yukawa Parameters are provided as plain text files which are specified via the environment variable `FINDSLAB_POTDATA`. Note that all energies have to be multiplied by a factor two to compare to surface/bonding energies. Build Run `make` serially (without `-j n`). A binary will be created in the `bin` directory. Requirements: a recent Fortran compiler, BLAS and LAPACK. Usage FINDSLAB provides some instructions when running `findslab --help`. The code is designed to work with VASP POSCAR files, however, the reader is not fully general and expects the formatting as it is found in the AFLOW database (aflow.org) [2]. To convert general structure files (including those from other codes) to this format, use the AFLOW software to run `aflow --vasp`. The aflow code is available at github.com/aflow-org/aflow. Here we provide an example code to determine HKLSEARCH slabs from bulk Ca3N2 retrieved via the AFLOW REST API [3]: export FINDSLAB_POTDATA=<path to file> export OPENBLAS_NUM_THREADS=1 curl http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Ca3N2_ICSD_169727/CONTCAR.relax.vasp | aflow --sconv | findslab --hklsearch Conversion to the conventional unit cell via `aflow --sconv` is optional and is only used here to relate Miller indices to the conventional cell. Release Notes v1.1: Included Morse+Yukawa potential data with code. Fixed crashes occurring at very low spacing between parallel high-index lattice planes. v1.0: Initial release. Acknowledgements The authors thank Carsten Timm, Steve Schmerler, and Moritz Leucke for fruitful discussions. Parts of this work are based on an implementation for creating Miller planes from the atomic simulation environment (ASE) [4]. Additionally, we implement the criterion of Mounet et al. [5] to identify van der Waals-bound layers in bulk structures. License This dataset is published under the Apache 4.0 license. We kindly ask works based on this software to cite this entry and/or the associated publication. FINDSLAB provides the calculation backend for xcp.hzdr.de, which offers an interactive interface to explore the implemented approaches. https://rodare.hzdr.de/record/4687 10.14278/rodare.4687 oai:rodare.hzdr.de:4687 eng doi:10.1007/s44210-025-00058-2 doi:10.1016/j.commatsci.2014.05.014 doi:10.1088/1361-648X/aa680e doi:10.1038/s41565-017-0035-5 url:https://www.hzdr.de/publications/Publ-42447 doi:10.48550/arXiv.2512.16721 doi:10.14278/rodare.4180 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://opensource.org/licenses/Apache-2.0 2D materials non-van der Waals compounds computational materials science FINDSLAB: Software for Exfoliation and Cleavage of Crystals info:eu-repo/semantics/other software

oai:rodare.hzdr.de:4029 2026-06-02T09:35:49Z openaire_data user-crc1415 user-fwi user-hzdr user-ibc user-matter user-rodare

Nihei, Anastasiia Barnowsky, Tom Friedrich, Rico Nihei, Anastasiia Barnowsky, Tom Friedrich, Rico 2025-03-10 This dataset includes the primary research data for the publication "Non-van der Waals Heterostructures". https://rodare.hzdr.de/record/4029 10.14278/rodare.4029 oai:rodare.hzdr.de:4029 eng doi:10.17815/jlsrf-3-159 doi:10.1021/acs.nanolett.1c03841 doi:10.1002/aelm.202201112 doi:10.14278/rodare.1421 doi:10.14278/rodare.1852 url:https://www.hzdr.de/publications/Publ-41082 url:https://www.hzdr.de/publications/Publ-41218 doi:10.14278/rodare.3621 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/hzdr url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode 2D materials non-van der Waals compounds heterostructures interface design magnetism data-driven research computational materials science high-throughput computing Data publication: Non-van der Waals Heterostructures info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:2497 2025-04-01T12:38:16Z openaire_data user-matter user-fwi user-rodare user-ibc user-crc1415

Barnowsky, Tom Curtarolo, Stefano Krasheninnikov, Arkady Heine, Thomas Friedrich, Rico 2023-10-04 This dataset includes the primary research data for the publication "Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation". https://rodare.hzdr.de/record/2497 10.14278/rodare.2497 oai:rodare.hzdr.de:2497 eng doi:10.17815/jlsrf-3-159 url:https://www.hzdr.de/publications/Publ-37642 url:https://www.hzdr.de/publications/Publ-37645 doi:10.14278/rodare.2496 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/restrictedAccess 2D materials magnetism non-van der Waals compounds passivation data-driven research computational materials science high-throughput computing Data publication: Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:2589 2025-04-01T12:38:16Z openaire_data user-fwi user-matter user-rodare user-ibc user-crc1415

Barnowsky, Tom Curtarolo, Stefano Krasheninnikov, Arkady Heine, Thomas Friedrich, Rico 2023-12-01 This dataset includes the primary research data for the publication "Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation". https://rodare.hzdr.de/record/2589 10.14278/rodare.2589 oai:rodare.hzdr.de:2589 eng doi:10.17815/jlsrf-3-159 url:https://www.hzdr.de/publications/Publ-37642 url:https://www.hzdr.de/publications/Publ-37645 doi:10.14278/rodare.2496 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/restrictedAccess 2D materials magnetism non-van der Waals compounds passivation data-driven research computational materials science high-throughput computing Data publication: Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:3198 2025-02-17T11:14:01Z openaire_data user-matter user-rodare user-crc1415

Mitrofanov, Andrei Dreimann, Oliver Zakirova, Karina Waentig, Albrecht L. Wrzesińska-Lashkova, Angelika Kuc, Agnieszka Beata Ruck, Michael Vaynzof, Yana Feng, Xinliang Voit, Brigitte 2024-07-26 Structural and electronic properties simulated using DFT/PBE level of theory with TS dispersion correction as implemented in FHI-Aims code. https://rodare.hzdr.de/record/3198 10.14278/rodare.3198 oai:rodare.hzdr.de:3198 doi:10.1021/acs.inorgchem.4c01711 url:https://www.hzdr.de/publications/Publ-39743 url:https://www.hzdr.de/publications/Publ-39027 doi:10.14278/rodare.3197 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode Data publication: Simulation results on Aminophenyl Viologen info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:4176 2025-12-15T07:02:49Z openaire_data user-rodare user-matter user-ibc user-fwi user-crc1415

Barnowsky, Tom Friedrich, Rico 2025-12-12 Primary Research Data for "Exfoliation and Cleavage of Crystals from a Universal Potential" Tom Barnowsky & Rico Friedrich TU Dresden & Helmholtz-Zentrum Dresden-Rossendorf, Germany This dataset contains the primary data supporting the publication "Exfoliation and Cleavage of Crystals from a Universal Potential". Each directory corresponds to a bulk entry from the AFLOW database for which a slab prediction was generated. The directory name follows the AFLOWLIB uniform resource locator (with the prefix `aflowlib.duke.edu:` omitted). Bulk data can be retrieved from aflowlib.duke.edu through the AFLOW REST API using this identifier [1]. Within each bulk directory, subdirectories are provided for every predicted slab. Their names follow the pattern: ID="${MILLER_INDEX}_facet_${BULK_CHEMICAL_FORMULA}_ICSD_${BULK_ICSD_NUMBER}_slab_${SLAB_CHEMICAL_FORMULA}_uff_${UFF_ENERGY}" Chemical formulas are alphabetically ordered. UFF energies [2] are written with two significant figures. This provides a unique identifier for every bulk/slab configuration. Contents of Each Slab Directory Each `${ID}` directory contains: `POSCAR.vasp.xz`: structure file of the unrelaxed predicted 2D slab. If an exfoliation-energy calculation was performed, the full AFLOW/VASP calculation data is included [3-8]. A static "as-sliced" DFT calculation is located in a separate `${ID}_static` directory. If a DFT calculation did not finish cleanly the calculation data is omitted. For systems where band structures or molecular dynamics (MD) were computed, the respective results are stored as: `${ID}/BANDS_DOS` `${ID}/MD_300K` Directory Structure Example Below is an example for the predicted (001) slab of BaCO3: AFLOWDATA └── ICSD_WEB ├── HEX │ ├── Ba1C1O3_ICSD_91897 │ │ ├── 001_facet_Ba1C1O3_ICSD_91897_slab_Ba1C1O3_uff_0.75 │ │ │ ├── aflow.in │ │ │ ├── BANDS_DOS │ │ │ │ ├── aflow.in │ │ │ │ └── ... │ │ │ ├── MD_300K │ │ │ │ ├── INCAR.xz │ │ │ │ └── ... │ │ │ └── ... │ │ └── 001_facet_Ba1C1O3_ICSD_91897_slab_Ba1C1O3_uff_0.75_static │ │ ├── aflow.in │ │ └── ... │ └── ... └── ... This structure is split at the third level into 14 separate tar archives (one for each Bravais lattice) for download. Structure File Each `POSCAR.vasp.xz` file contains the predicted slab structure in VASP's POSCAR format. The file header encodes essential metadata about the algorithm and parameters used to generate the slab. HKLSEARCH Slabs For slabs created using the HKLSEARCH algorithm, the header has the form: HEADER="Slab( ${H} ${K} ${L} ), start=${START}, thickness=${THICKNESS}, energy=${SURFACE_ENERGY}, ratio=${IN_OUT_RATIO}" where `START`: Starting point of the cut-out layer along the (hkl) normal in units of Angstrom. `THICKNESS`: Thickness of the extracted slab along the (hkl) normal in units of Angstrom. `SURFACE_ENERGY`: The XCP model surface energy (divided by 2). `IN_OUT_RATIO`: The in-plane/out-of-plane ratio. BONDDEL Slabs For slabs created using the BONDDEL algorithm, the header is: HEADER="Slab(bonddel, ${H} ${K} ${L}), ratio=${RATIO}" where `RATIO`: 2D/3D cut bond energy ratio. Additional Files This dataset also includes the potential data file used with the FINDSLAB code [9], supplied as `POTDATA_morse_yukawa_2025.xz`. License This dataset is published under the Creative Commons Attribution 4.0 (CC BY) license. We kindly ask works based on this data to cite this dataset entry and/or the associated publication. https://rodare.hzdr.de/record/4176 10.14278/rodare.4176 oai:rodare.hzdr.de:4176 eng doi:10.1007/s44210-025-00058-2 doi:10.1103/PhysRevB.47.558 doi:10.1103/PhysRevB.49.16223 doi:10.1088/0953-8984/6/40/015 doi:10.1103/PhysRevB.54.11169 doi:10.1016/0927-0256(96)00008-0 doi:10.1016/j.commatsci.2014.05.014 doi:10.14278/rodare.4180 url:https://www.hzdr.de/publications/Publ-42448 doi:10.1021/ja00051a040 doi:10.14278/rodare.4175 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode 2D materials non-van der Waals compounds data-driven research computational materials science high-throughput computing Data Publication: Exfoliation and Cleavage of Crystals from a Universal Potential info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:3350 2025-02-17T11:14:57Z openaire_data user-matter user-rodare user-crc1415

Stein, Frederick Kühne, Thomas Dae-Song 2024-12-20 The data contains two archives: One containing all files to calculate the FCIDUMP files in CP2K, and the remaining input and output files of the FCIQMC calculations using NECI, and a second one with all files for DFT and correlated calculations using CP2K. https://rodare.hzdr.de/record/3350 10.14278/rodare.3350 oai:rodare.hzdr.de:3350 eng url:https://www.hzdr.de/publications/Publ-40321 url:https://www.hzdr.de/publications/Publ-40343 doi:10.14278/rodare.3349 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode FCIDUMP correlated methods CP2K Full configuration interaction quantum monte carlo density functional theory NECI Data to "Assessment of post-SCF Methods with Localized Basis Sets for Periodic Systems using FCI-QMC" info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:1853 2025-02-17T11:16:37Z openaire_data user-fwi user-matter user-rodare user-ibc user-crc1415

Barnowsky, Tom Krasheninnikov, Arkady Friedrich, Rico 2022-09-27 This dataset includes the primary research data for the publication "A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies". https://rodare.hzdr.de/record/1853 10.14278/rodare.1853 oai:rodare.hzdr.de:1853 eng doi:10.17815/jlsrf-3-159 url:https://www.hzdr.de/publications/Publ-35195 url:https://www.hzdr.de/publications/Publ-35218 doi:10.14278/rodare.1852 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/restrictedAccess 2D materials exfoliation data-driven research computational materials science high-throughput computing Data publication: A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:1951 2025-02-17T11:16:37Z openaire_data user-fwi user-matter user-rodare user-ibc user-crc1415

Barnowsky, Tom Krasheninnikov, Arkady Friedrich, Rico 2022-11-23 This dataset includes the primary research data for the publication "A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies". https://rodare.hzdr.de/record/1951 10.14278/rodare.1951 oai:rodare.hzdr.de:1951 eng doi:10.17815/jlsrf-3-159 url:https://www.hzdr.de/publications/Publ-35195 url:https://www.hzdr.de/publications/Publ-35218 doi:10.14278/rodare.1852 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/restrictedAccess 2D materials exfoliation data-driven research computational materials science high-throughput computing Data publication: A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:2034 2025-02-17T11:16:37Z openaire_data user-fwi user-matter user-rodare user-ibc user-crc1415

Barnowsky, Tom Krasheninnikov, Arkady Friedrich, Rico 2022-12-20 This dataset includes the primary research data for the publication "A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies". https://rodare.hzdr.de/record/2034 10.14278/rodare.2034 oai:rodare.hzdr.de:2034 eng doi:10.17815/jlsrf-3-159 doi:10.1002/aelm.202201112 doi:10.1002/aelm.202201112 url:https://www.hzdr.de/publications/Publ-35195 url:https://www.hzdr.de/publications/Publ-35218 doi:10.14278/rodare.1852 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode 2D materials exfoliation data-driven research computational materials science high-throughput computing Data publication: A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies info:eu-repo/semantics/other dataset

oai:rodare.hzdr.de:4181 2026-06-09T16:05:27Z software user-fwi user-ibc user-matter user-rodare user-crc1415

Barnowsky, Tom Friedrich, Rico 2025-12-12 FINDSLAB: Software for Exfoliation and Cleavage of Crystals Tom Barnowsky & Rico Friedrich Technische Universität Dresden & Helmholtz-Zentrum Dresden-Rossendorf, Germany This program implements the XCP method to identify 2D materials from bulk materials by estimating bonding energies using a two-body potential model [1]. Potential Models The code supports a range of two-body potential parametrizations \(V(r)\), namely: Lennard-Jones + Yukawa Morse + Yukawa Mie + Yukawa Parameters are provided as plain text files which are specified via the environment variable `FINDSLAB_POTDATA`. Note that all energies have to be multiplied by a factor two to compare to surface/bonding energies. Build Run `make` serially (without `-j n`). A binary will be created in the `bin` directory. Requirements: a recent Fortran compiler, BLAS and LAPACK. Usage FINDSLAB provides some instructions when running `findslab --help`. The code is designed to work with VASP POSCAR files, however, the reader is not fully general and expects the formatting as it is found in the AFLOW database (aflow.org) [2]. To convert general structure files (including those from other codes) to this format, use the AFLOW software to run `aflow --vasp`. The aflow code is available at github.com/aflow-org/aflow. Here we provide an example code to determine HKLSEARCH slabs from bulk Ca3N2 retrieved via the AFLOW REST API [3]: export FINDSLAB_POTDATA=<path to file> export OPENBLAS_NUM_THREADS=1 curl http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Ca3N2_ICSD_169727/CONTCAR.relax.vasp | aflow --sconv | findslab --hklsearch Conversion to the conventional unit cell via `aflow --sconv` is optional and is only used here to relate Miller indices to the conventional cell. Acknowledgements The authors thank Carsten Timm, Steve Schmerler, and Moritz Leucke for fruitful discussions. Parts of this work are based on an implementation for creating Miller planes from the atomic simulation environment (ASE) [4]. Additionally, we implement the criterion of Mounet et al. [5] to identify van der Waals-bound layers in bulk structures. License This dataset is published under the Apache 4.0 license. We kindly ask works based on this software to cite this entry and/or the associated publication. https://rodare.hzdr.de/record/4181 10.14278/rodare.4181 oai:rodare.hzdr.de:4181 eng doi:10.1007/s44210-025-00058-2 doi:10.1016/j.commatsci.2014.05.014 doi:10.1088/1361-648X/aa680e doi:10.1038/s41565-017-0035-5 url:https://www.hzdr.de/publications/Publ-42447 doi:10.14278/rodare.4180 url:https://rodare.hzdr.de/communities/crc1415 url:https://rodare.hzdr.de/communities/fwi url:https://rodare.hzdr.de/communities/ibc url:https://rodare.hzdr.de/communities/matter url:https://rodare.hzdr.de/communities/rodare info:eu-repo/semantics/openAccess https://opensource.org/licenses/Apache-2.0 2D materials non-van der Waals compounds computational materials science FINDSLAB: Software for Exfoliation and Cleavage of Crystals info:eu-repo/semantics/other software