Investigation of the magnetic and adsorption properties of a FexNi1-x monolayer film on nonmagnetic metal substrates

The adsorption energy of FexNi1-x monolayer film on the W, Ag and Au nonmagnetic substrates at low Miller index orientations of its surface face is calculated by the variational method of the spin-density functional (SDFT), depending on the concentration of the alloy components and the coating param...

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Bibliographic Details
Main Authors: Mamonova, M V, Prudnikova, I A
Format: Conference Proceeding
Language:English
Subjects:
Adsorbates
Adsorption
Ferrous alloys
First principles
Gold
Magnetic properties
Mathematical analysis
Monolayers
Physics
Silver
Substrates
Temperature effects
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Summary:The adsorption energy of FexNi1-x monolayer film on the W, Ag and Au nonmagnetic substrates at low Miller index orientations of its surface face is calculated by the variational method of the spin-density functional (SDFT), depending on the concentration of the alloy components and the coating parameter. The temperature effects of the mixing of adsorbate and substrate atoms and the inhomogeneous distribution of magnetization are taken into account. Comparison of the values of the adsorption energy as a function of the concentration of the alloy components calculated at θ = 1 T = 0K within the framework of the variational and first-principle (VASP) approaches is presented.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1389/1/012147