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Title: The adsorption of h-BN monolayer on the Ni(111) surface studied by density functional theory calculations with a semiempirical long-range dispersion correction

The geometric and spin-resolved electronic structure of a h-BN adsorbed Ni(111) surface has been investigated by density functional theory calculations. Two energy minima (physisorption and chemisorption) are obtained when the dispersive van der Waals correction is included. The geometry of N atom on top site and B atom on fcc site is the most energetically favorable. Strong hybridization with the ferromagnetic Ni substrate induces considerable gap states in the h-BN monolayer. The induced π* states are spin-polarized.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [1] ; ;  [5] ;  [3]
  1. Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)
  2. (Japan)
  3. National Institute for Materials Science, 1-2-1 Sengen, Tsukuba 305-0047 (Japan)
  4. (United Kingdom)
  5. Advanced Science Research Center, Japan Atomic Energy Agency, 2-4 Shirakata-Shirane, Ibaraki 319-1195 (Japan)
Publication Date:
OSTI Identifier:
22273785
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 17; Conference: 55. annual conference on magnetism and magnetic materials, Atlanta, GA (United States), 14-18 Nov 2010; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; ATOMS; BORON NITRIDES; CHEMISORPTION; CORRECTIONS; DENSITY FUNCTIONAL METHOD; DISPERSIONS; ELECTRONIC STRUCTURE; FCC LATTICES; FERROMAGNETIC MATERIALS; FERROMAGNETISM; NICKEL; SPIN; SPIN ORIENTATION; SUBSTRATES; SURFACES; VAN DER WAALS FORCES