Hauptseite > Publikationsdatenbank > Relaxed thin film structures of one, two, and three magnetic 3d transition metal layers on FCC noble-metal substrates based on FLAPW PBE calculations > print

001     1018415
005     20240625085712.0
024 7 _ |a 10.24435/materialscloud:dk-wq
|2 doi
037 _ _ |a FZJ-2023-04796
041 _ _ |a English
100 1 _ |a Hilgers, Robin
|0 P:(DE-Juel1)179506
|b 0
|e Corresponding author
|u fzj
245 _ _ |a Relaxed thin film structures of one, two, and three magnetic 3d transition metal layers on FCC noble-metal substrates based on FLAPW PBE calculations
260 _ _ |c 2023
|b Materials Cloud Archive
336 7 _ |a MISC
|2 BibTeX
336 7 _ |a Dataset
|b dataset
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|s 1700746972_4449
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336 7 _ |a Chart or Table
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336 7 _ |a DATA_SET
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336 7 _ |a ResearchData
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500 _ _ |a MIT License
520 _ _ |a 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.
536 _ _ |a 632 - Materials – Quantum, Complex and Functional Materials (POF4-632)
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536 _ _ |a HDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612)
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588 _ _ |a Dataset connected to DataCite
650 _ 7 |a 2D materials
|2 Other
650 _ 7 |a Magnetic Materials
|2 Other
650 _ 7 |a 3d Transition Metals
|2 Other
650 _ 7 |a Noble-Metal Substrates
|2 Other
650 _ 7 |a FLAPW
|2 Other
650 _ 7 |a PBE
|2 Other
650 _ 7 |a Thin Films
|2 Other
650 _ 7 |a Structural Relaxation
|2 Other
650 2 7 |a Materials Science
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650 2 7 |a Condensed Matter Physics
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650 1 7 |a Magnetic Materials
|0 V:(DE-MLZ)GC-1604-2016
|2 V:(DE-HGF)
|x 0
700 1 _ |a Wortmann, Daniel
|0 P:(DE-Juel1)131042
|b 1
|u fzj
700 1 _ |a Blügel, Stefan
|0 P:(DE-Juel1)130548
|b 2
|u fzj
773 _ _ |a 10.24435/materialscloud:dk-wq
856 4 _ |u https://archive.materialscloud.org/record/2023.180
909 C O |o oai:juser.fz-juelich.de:1018415
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914 1 _ |y 2023
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980 _ _ |a I:(DE-Juel1)IAS-1-20090406
980 _ _ |a UNRESTRICTED
981 _ _ |a I:(DE-Juel1)PGI-1-20110106

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