Stacking in Bulk and Bilayer Hexagonal Boron Nitride

被引:287
作者
Constantinescu, Gabriel [1 ]
Kuc, Agnieszka [1 ]
Heine, Thomas [1 ]
机构
[1] Jacobs Univ Bremen, Sch Sci & Engn, D-28759 Bremen, Germany
关键词
DER-WAALS INTERACTIONS; APPROXIMATION; NANOTUBES; EXCHANGE;
D O I
10.1103/PhysRevLett.111.036104
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The stacking orders in layered hexagonal boron nitride bulk and bilayers are studied using high-level ab initio theory [local second-order Moller-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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页数:5
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