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NixPt1?x/Rh(111): A stable surface alloy with enhanced magnetic moments
Authors:Mighfar Imam  Madhura Marathe  Shobhana Narasimhan
Institution:1. Toyohashi University of Technology, 1-1 Tempaku-cho, Toyohashi, Aichi 441-8580, Japan;2. Peter Gruenberg Institute, Forschungszentrum Juelich, Juelich D-52425, Germany;1. College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, PR China;2. School of Physics and Electrical Information Engineering, Ningxia University, Yinchuan 750021, Ningxia, PR China;3. Department of Physics, Xian University of Arts and Science, Xian 710065, China;1. Faculty of Engineering, Nagasaki University, 1-14 Bunkyo-machi, Nagasaki 852-8521, Japan;2. Department of Chemistry, Kyoto University, Kitashirakawa Oiwake-cho, Sakyo-ku, Kyoto 606-8502, Japan;1. Department of Physics and Astronomy, University of Leicester, Leicester LE1 7RH, UK;2. Department of Physics, Hazara University, Mansehra, Pakistan;3. ISM-CNR, Area della Ricerca, Via salaria Km 29,500, P.B. 10-00016, Monterotondo Scalo, Roma, Italy;1. Instituto de Física, Universidade Federal do Rio Grande do Sul, 91500-900 Porto Alegre, RS, Brazil;2. Departamento de Física, Universidade Estadual de Maringá, 87020-900 Maringá, PR, Brazil
Abstract:We have performed ab initio density functional theory calculations to investigate the miscibility and magnetic properties of pseudomorphically grown monolayers of NixPt1?x surface alloys on a Rh(111) substrate. We find that the formation of this alloy is energetically favored over phase-segregated forms, and its magnetic moment is also enhanced. A significant contribution to this enhanced magnetic moment is found to come from the induced moments on the otherwise non-magnetic elements Pt and Rh. A low concentration of Ni gives rise to a high magnetic moment per Ni atom. We find that a low effective coordination and a high non-spin-polarized density of states at the Fermi level are responsible for these enhanced moments.
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