Stacking in bulk and bilayer hexagonal boron nitride
Constantinescu G, Kuc A, Heine T (2013)
Publication Type: Journal article
Publication year: 2013
Journal
Book Volume: 111
Article Number: 036104
Journal Issue: 3
DOI: 10.1103/PhysRevLett.111.036104
Abstract
The stacking orders in layered hexagonal boron nitride bulk and bilayers are studied using high-level ab initio theory [local second-order Møller-Plesset perturbation theory (LMP2)]. Our results show that both electrostatic and London dispersion interactions are responsible for interlayer distance and stacking order, with AA′ being the most stable one. The minimum energy sliding path includes only the AA′ high-symmetry stacking, and the energy barrier is 3.4 meV per atom for the bilayer. State-of-the-art density functionals with and without London dispersion correction fail to correctly describe the interlayer energies with the exception of a Perdew-Burke-Ernzerhof functional intended for solid state and surface systems that agrees very well with our LMP2 results and experiment. © 2013 American Physical Society.
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Germany (DE)How to cite
APA:
Constantinescu, G., Kuc, A., & Heine, T. (2013). Stacking in bulk and bilayer hexagonal boron nitride. Physical Review Letters, 111(3). https://doi.org/10.1103/PhysRevLett.111.036104
MLA:
Constantinescu, Gabriel, Agnieszka Kuc, and Thomas Heine. "Stacking in bulk and bilayer hexagonal boron nitride." Physical Review Letters 111.3 (2013).
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