First-Principle Description of Correlation Effects in Layered Materials

Physical Review Letters 96, 136404 - 4 (2006)

First-Principle Description of Correlation Effects in Layered Materials

A. Marini, P. García-González, A. Rubio

We present a first-principle description of the interlayer bonding in layered materials using the Adiabatic–Connection Fluctuation–Dissipation Theorem (ACFDT). We show that ACFDT not only binds hexagonal boron nitride layers considerably improving upon the generalized gradient approximation, but also provides a good description of its lattice dynamics. We give insights for why the commonly used local density approximation works at equilibrium distances, whereas most attempts to include local correlation on top of the exact–exchange do fail. ACDFT is a consistent scheme to improve correlation functionals.

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http://dx.doi.org/10.1103/PhysRevLett.96.136404

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