Layer response theory: Energetics of layered materials from semianalytic high-level theory

View/ Open
Author(s)
Dobson, John F
Gould, Tim
Lebegue, Sebastien
Year published
2016
Metadata
Show full item recordAbstract
We present a readily computable semianalytic layer response theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory approximates the random phase approximation (RPA) correlation energy. Its RPA character ensures that the energy has the correct van der Waals asymptotics for well-separated layers, in contrast to simple pairwise atom-atom theories, which fail qualitatively for layers with zero electronic energy gap. At the same time, our theory is much less computationally intensive than the full RPA energy. It also gives accurate correlation energies near the binding ...
View more >We present a readily computable semianalytic layer response theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory approximates the random phase approximation (RPA) correlation energy. Its RPA character ensures that the energy has the correct van der Waals asymptotics for well-separated layers, in contrast to simple pairwise atom-atom theories, which fail qualitatively for layers with zero electronic energy gap. At the same time, our theory is much less computationally intensive than the full RPA energy. It also gives accurate correlation energies near the binding minimum, in contrast to Lifshitz-type theory. We apply our LRT successfully to graphite and to BN, and to a graphene-BN heterostructure.
View less >
View more >We present a readily computable semianalytic layer response theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory approximates the random phase approximation (RPA) correlation energy. Its RPA character ensures that the energy has the correct van der Waals asymptotics for well-separated layers, in contrast to simple pairwise atom-atom theories, which fail qualitatively for layers with zero electronic energy gap. At the same time, our theory is much less computationally intensive than the full RPA energy. It also gives accurate correlation energies near the binding minimum, in contrast to Lifshitz-type theory. We apply our LRT successfully to graphite and to BN, and to a graphene-BN heterostructure.
View less >
Journal Title
Physical Review B - Condensed Matter and Materials Physics
Volume
93
Issue
16
Copyright Statement
© 2016 American Physical Society. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher. Please refer to the journal's website for access to the definitive, published version.
Subject
Condensed Matter Physics not elsewhere classified