Van der Waals Density Functional for Layered Structures
材料科学
2009-11-10 v2 软凝聚态物质
摘要
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.
关键词
引用
@article{arxiv.cond-mat/0306033,
title = {Van der Waals Density Functional for Layered Structures},
author = {H. Rydberg and M. Dion and N. Jacobson and E. Schroder and P. Hyldgaard and S. I. Simak and D. C. Langreth and B. I. Lundqvist},
journal= {arXiv preprint arXiv:cond-mat/0306033},
year = {2009}
}
备注
5 pages, 3 figures, 1 table. Version 2: minor changes to text