Dataset

FZJ-2023-04796

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Relaxed thin film structures of one, two, and three magnetic 3d transition metal layers on FCC noble-metal substrates based on FLAPW PBE calculations

Hilgers, R. (Corresponding author)FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*

2023
Materials Cloud Archive

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Please use a persistent id in citations: doi:10.24435/materialscloud:dk-wq

Abstract: 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.

Keyword(s): Magnetic Materials (1st) ; Materials Science (2nd) ; Condensed Matter Physics (2nd) ; 2D materials ; Magnetic Materials ; 3d Transition Metals ; Noble-Metal Substrates ; FLAPW ; PBE ; Thin Films ; Structural Relaxation

Note: MIT License

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)

Research Program(s):

1. 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) (POF4-632)
2. HDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612) (HDS-LEE-20190612)

Appears in the scientific report 2023

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