A many-electron perturbation theory study of the hexagonal boron nitride bilayer system*

Felix Hummel, Thomas Gruber and Andreas Grüneis ()
Additional contact information
Felix Hummel: Max Planck Institute for Solid State Research
Thomas Gruber: Max Planck Institute for Solid State Research
Andreas Grüneis: Max Planck Institute for Solid State Research

The European Physical Journal B: Condensed Matter and Complex Systems, 2016, vol. 89, issue 11, 1-7

Abstract: Abstract In this article we explore methods to reduce the computational cost in many-electron wave function expansions including explicit correlation and compact one-electron basis sets for the virtual orbitals. These methods are applied to the calculation of the interlayer binding energy of the h-BN bilayer system. We summarize the optimized interlayer distances as well as their binding energies for various stacking faults on different levels of theory including second-order Møller-Plesset perturbation theory and the random phase approximation. Furthermore, we investigate the asymptotic behavior of the binding energy at large interlayer separation and find that it decays as D -4 in agreement with theoretical predictions, where D is the interlayer distance.

Date: 2016
References: Add references at CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2016-70177-4 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:89:y:2016:i:11:d:10.1140_epjb_e2016-70177-4

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2016-70177-4

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().