Mathematics & Physics 2016, 9(4), 449–453 УДК 539.2 Influence of Interface Roughness on Spatial Distribution of Magnetization at Substitutional Adsorption of the Ultrathin Iron Film Pavel Yu. <...> Ezhkov∗ Marina V.Mamonova† Dostoevsky Omsk State University Mira, 55a, Omsk, 644077 Russia Received 20.08.2016, received in revised form 10.10.2016, accepted 05.11.2016 In this work, we use the variational spin-density functional method for theoretical description conditions of the formation of stable films and calculation of interface energy and spatial distribution of relative magnetization at activated adsorption of Fe film on the W and Au substrates with taking into consideration the interface roughness. <...> We include into consideration the thermal effects of transition metal atoms intermixing inside film and their substitution with atoms of substrate surficial layer. <...> Introduction Studies of thin magnetic films led to the discovery of a number of remarkable phenomena, including GMR and TMR effects, which enabled such systems to be utilized in microelectronics and computer components industry [1, 2]. <...> So investigations focused on determination of the conditions for realizing practically useful properties of magnetic films, which determine their application, are of great importance. <...> In this work, we investigated for Fe/W(110) and Fe/Au(111) systems the behaviour of full interface energy by spin density functional theory (SDFT) with taking into account temperature effects and inhomogeneous spatial distribution of relative magnetization in surficial region. <...> Influence of interface roughness and effects of intermixing between adatoms and substrate atoms is also taken into consideration. 1. <...> Model and approach description Configuration of our system is presented in Fig. 1(a). <...> In accordance with SDFT total interfacial energy of the system σ(D) is functional of n±(z) = n(z)(1±m(z))/2. <...> Spatial distribution ∗ezhkov.pavel@gmail.com †mamonova_mv@mail.ru ⃝ Siberian Federal University. <...> Ezhkov, Marina V.Mamonova Influence of interface roughness on spatial distribution . . . (a) (b) Fig. 1. (a) System configuration. <...> Parameters p, p′ are a relative fraction of the adsorbate atoms in film and in mixing area of the substrate respectively, da and ds are distances between the most closely packed planes in crystals of the adsorbate and the substrate. (b) Coverage parameters θmin <...>