Open AccessInvestigation of the magnetic and adsorption properties of a FexNi1-x monolayer film on nonmagnetic metal substrates
Author(s) -
М. В. Мамонова,
I Prudnikova
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1389/1/012147
Subject(s) - monolayer , adsorption , materials science , alloy , magnetization , substrate (aquarium) , metal , condensed matter physics , first principle , mixing (physics) , spin (aerodynamics) , density functional theory , thermodynamics , magnetic field , nanotechnology , chemistry , computational chemistry , composite material , metallurgy , physics , oceanography , quantum mechanics , geology
The adsorption energy of Fe x Ni 1-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.