TY - JOUR
T1 - Stacking in bulk and bilayer hexagonal boron nitride
AU - Constantinescu, Gabriel
AU - Kuc, Agnieszka
AU - Heine, Thomas
PY - 2013/7/17
Y1 - 2013/7/17
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevLett.111.036104
DO - 10.1103/PhysRevLett.111.036104
M3 - Article
AN - SCOPUS:84880568578
VL - 111
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 3
M1 - 036104
ER -