Assessing the influence of van der Waals corrected exchange-correlation functionals on the anisotropic mechanical properties of coinage metals

Ji Hwan Lee, Jong Hun Park, Aloysius Soon

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Current materials-related calculations employ density-functional theory (DFT), commonly using the (semi-)local-density approximations for the exchange-correlation (xc) functional. The difficulties in arriving at a reasonable description of van der Waals (vdW) interactions by DFT-based models is to date a big challenge. In this work, we use various flavors of vdW-corrected DFT xc functionals - ranging from the quasiempirical force-field add-on vdW corrections to self-consistent nonlocal correlation functionals - to study the bulk lattice and mechanical properties (including the elastic constants and anisotropic indices) of the coinage metals (copper, silver, and gold). We critically assess the reliability of the different vdW-corrected DFT methods in describing their anisotropic mechanical properties which have been less reported in the literature. In the context of this work, we regard that our results reiterate the fact that advocating a so-called perfect vdW-inclusive xc functional for describing the general physics and chemistry of these coinage metals could be a little premature. These challenges to modern-day functionals for anisotropically strained coinage metals (e.g., at the faceted surfaces of nanostructures) may well be relevant to other strained material systems.

Original languageEnglish
Article number024108
JournalPhysical Review B
Volume94
Issue number2
DOIs
Publication statusPublished - 2016 Jul 11

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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