Robin Hilgers^1,2*, Daniel Wortmann², Stefan Blügel^1,2

1 Department of Physics, RWTH Aachen University, Aachen, Germany

2 Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, Jülich, Germany

* Corresponding authors emails: robin.hilgers@rwth-aachen.de

DOI10.24435/materialscloud:dk-wq [version v1]

Publication date: Nov 22, 2023

How to cite this record

Robin Hilgers, Daniel Wortmann, Stefan Blügel, Relaxed thin film structures of one, two, and three magnetic 3d transition metal layers on FCC noble-metal substrates based on FLAPW PBE calculations, Materials Cloud Archive 2023.180 (2023), https://doi.org/10.24435/materialscloud:dk-wq

Description

The uploaded data set contains setups of all 6660 possible combinations of up to three atomic layers of 3d transition metals on six different FCC noble-metal substrates. The substrates are modelled by five layers of Ag, Au, Pd, Pt, Rh or Ir in the (001) orientation. Nearly all structures (6282) have been relaxed, i.e. their ground state atomic configuration has been determined by density functional theory calculations. This has been achieved using a workflow implemented in the AiiDA-FLEUR package that first determines the substrate lattice constant and then relaxes the interlayer distances of the ad-layers using the forces calculated. All simulations have been performed using the FLAPW code FLEUR with the standard GGA-PBE exchange-correlation functional. A significant portion of these 3d thin films exhibits magnetic properties and thus could have applications in emerging technological fields such as e.g. spintronics. Therefore, the database also includes the magnetic properties of the relaxed films. However, no systematic investigation of possible magnetic configuration was performed and hence not in all cases the magnetic ground state might be included.

Materials Cloud sections using this data

Files

File name	Size	Description
AgUUID.txt MD5md5:6a5e5db4b125fc0700d1f1c134f7f67b	56.4 KiB	UUID's of individual films based on Ag substrates
AgBased2DFilmsCoFe.aiida MD5md5:2d802a95dcd881ca0661692b1a438e16 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	8.3 GiB	AiiDA database of Ag substrate based films which do contain Fe or Co in the magnetic layers
AgBased2DFilmsNoCoFe.aiida MD5md5:c7b38ca5305c96c806cb6e469c18d109 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	10.3 GiB	AiiDA database of Ag substrate based films which do not contain Fe or Co in the magnetic layers
AuUUID.txt MD5md5:05bd7555431b2af92b3c0c850c684d36	56.4 KiB	UUID's of individual films based on Au substrates
AuBased2DFilmsCoFe.aiida MD5md5:98e98c628d28fc417f798b6123fe408e Open this AiiDA archive on renkulab.io (https://renkulab.io/)	7.9 GiB	AiiDA database of Au substrate based films which do contain Fe or Co in the magnetic layers
AuBased2DFilmsNoCoFe.aiida MD5md5:2f625e554b70b545af015a1d1afd06e1 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	9.2 GiB	AiiDA database of Au substrate based films which do not contain Fe or Co in the magnetic layers
IrUUID.txt MD5md5:01508cb96109fbcf3a67fd2e24cb3c58	56.4 KiB	UUID's of individual films based on Ir substrates
IrBased2DFilmsCoFe.aiida MD5md5:9c5b264586af0da2a39c6921231e2049 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	7.5 GiB	AiiDA database of Ir substrate based films which do contain Fe or Co in the magnetic layers
IrBased2DFilmsNoCoFe.aiida MD5md5:94c3d42510cf1e654508af182ccb6815 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	9.6 GiB	AiiDA database of Ir substrate based films which do not contain Fe or Co in the magnetic layers
PdUUID.txt MD5md5:732f867cdfcc25f08391b59d5c5991b5	56.4 KiB	UUID's of individual films based on Pd substrates
PdBased2DFilmsCoFe.aiida MD5md5:48a82269caf4c82c892c41aa0877667f Open this AiiDA archive on renkulab.io (https://renkulab.io/)	8.1 GiB	AiiDA database of Pd substrate based films which do contain Fe or Co in the magnetic layers
PdBased2DFilmsNoCoFe.aiida MD5md5:23fde49debed277382147a62636b1f00 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	9.9 GiB	AiiDA database of Pd substrate based films which do not contain Fe or Co in the magnetic layers
PtUUID.txt MD5md5:8aee0ee7348281a901d93e3564736cf3	56.4 KiB	UUID's of individual films based on Pt substrates
PtBased2DFilmsCoFe.aiida MD5md5:cff869773fce5694aa8548e02985aeca Open this AiiDA archive on renkulab.io (https://renkulab.io/)	8.0 GiB	AiiDA database of Pt substrate based films which do contain Fe or Co in the magnetic layers
PtBased2DFilmsNoCoFe.aiida MD5md5:6ebfd31ed3b81718ad5546f6042efad6 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	9.9 GiB	AiiDA database of Pt substrate based films which do not contain Fe or Co in the magnetic layers
RhUUID.txt MD5md5:fb4d57fbc1ebe9436bb599ea8c3943a2	56.4 KiB	UUID's of individual films based on Rh substrates
RhBased2DFilmsCoFe.aiida MD5md5:639e2a2eea35c8c9acbf23f78be4af89 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	7.5 GiB	AiiDA database of Rh substrate based films which do contain Fe or Co in the magnetic layers
RhBased2DFilmsNoCoFe.aiida MD5md5:780b15f8002e4047d010b6638eb2859c Open this AiiDA archive on renkulab.io (https://renkulab.io/)	9.8 GiB	AiiDA database of Rh substrate based films which do not contain Fe or Co in the magnetic layers

License

Files and data are licensed under the terms of the following license: MIT License.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

2D materials Magnetic Materials 3d Transition Metals Noble-Metal Substrates FLAPW PBE Thin Films Structural Relaxation