Abstract
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.
Original language | English |
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Article number | 17C117 |
Number of pages | 3 |
Journal | Journal of Applied Physics |
Volume | 115 |
Issue number | 17 |
Early online date | 27 Feb 2014 |
DOIs | |
Publication status | Published - 7 May 2014 |
Keywords
- h-BN
- BORON NITRIDE
- Ni(111)
- DFT
- SPIN POLARIZATION