title: The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus.
abstract: Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called "van der Waals (vdW) solids". We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. These findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.
authors.affiliation: Sandia National Laboratories , Albuquerque, New Mexico 87185, United States.
authors.forename: L
authors.initials: L
authors.lastname: Shulenburger
authors.affiliation: Sandia National Laboratories , Albuquerque, New Mexico 87185, United States.
authors.forename: A D
authors.initials: AD
authors.lastname: Baczewski
authors.affiliation: Physics and Astronomy Department, Michigan State University , East Lansing, Michigan 48824, United States.
authors.forename: Z
authors.initials: Z
authors.lastname: Zhu
authors.affiliation: Physics and Astronomy Department, Michigan State University , East Lansing, Michigan 48824, United States.
authors.forename: J
authors.initials: J
authors.lastname: Guan
authors.affiliation: Physics and Astronomy Department, Michigan State University , East Lansing, Michigan 48824, United States.
authors.forename: D
authors.initials: D
authors.lastname: Tománek
keywords: Phosphorus; ab initio; interlayer interaction; phosphorene