Published May 7, 2014
| Version v1
Journal article
The adsorption of h-BN monolayer on the Ni(111) surface studied by density functional theory calculations with a semiempirical long-range dispersion correction
- 1. National Institute for Materials Science, 1-2-1 Sengen, Tsukuba 305-0047 (Japan)
- 2. Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)
- 3. York Institute for Materials Research, Department of Physics, University of York, York YO10 5DD (United Kingdom)
- 4. Advanced Science Research Center, Japan Atomic Energy Agency, 2-4 Shirakata-Shirane, Ibaraki 319-1195 (Japan)
Description
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
Additional details
Identifiers
- DOI
- 10.1063/1.4866237;
Publishing Information
- Journal Title
- Journal of Applied Physics
- Journal Volume
- 115
- Journal Issue
- 17
- Journal Page Range
- vp.
- ISSN
- 0021-8979
- CODEN
- JAPIAU
Conference
- Title
- 55. annual conference on magnetism and magnetic materials
- Dates
- 14-18 Nov 2010
- Place
- Atlanta, GA (United States)
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 45095018
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- 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
- Descriptors DEC
- ANGULAR MOMENTUM; BORON COMPOUNDS; CALCULATION METHODS; CHEMICAL REACTIONS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; CUBIC LATTICES; ELEMENTS; MAGNETIC MATERIALS; MAGNETISM; MATERIALS; METALS; NITRIDES; NITROGEN COMPOUNDS; ORIENTATION; PARTICLE PROPERTIES; PNICTIDES; SEPARATION PROCESSES; SORPTION; TRANSITION ELEMENTS; VARIATIONAL METHODS
Optional Information
- Notes
- (c) 2014 AIP Publishing LLC