Layer Response Theory: Energetics of layered materials from semi-analytic high-level theory

TL;DR

This paper introduces a semi-analytic Layer Response Theory (LRT) that efficiently approximates RPA correlation energies for layered materials, accurately capturing van der Waals interactions with less computational effort.

Contribution

The paper presents a novel semi-analytic LRT that approximates RPA energies for layered materials, combining accuracy with computational efficiency.

Findings

Accurately predicts van der Waals asymptotics for layered materials.

Provides reliable correlation energies near binding minima.

Successfully applied to graphite, BN, and graphene-BN heterostructures.

Abstract

We present a readily computable semi-analytic 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 to the binding minimum, in contrast to Lifshitz-type theory. We apply our LRT theory successfully to graphite and to BN, and to a graphene-BN heterostructure.