Van der Waals Density Functional for Layered Structures

Details Van der Waals Density Functional for Layered Structures Van der Waals Density Functional for Layered Structures

2003-06-02

arxiv.org/abs/cond-mat/0306033v2

Physics

Condensed Matter

Materials Science

5 pages, 3 figures, 1 table. Version 2: minor changes to text

Scientific paper

10.1103/PhysRevLett.91.126402

To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M. Dion, Phys. Rev. B 62, 6997 (2000)] of density-functional theory (DFT) is applied here to the layered systems graphite, boron nitride, and molybdenum sulfide to compute bond lengths, binding energies, and compressibilities. These key examples show that the DFT with the generalized-gradient approximation does not apply for calculating properties of sparse matter, while use of the fully nonlocal version appears to be one way to proceed.

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