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 language | English |
|---|---|
| Article number | 024108 |
| Journal | Physical Review B |
| Volume | 94 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 2016 Jul 11 |
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All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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Assessing the influence of van der Waals corrected exchange-correlation functionals on the anisotropic mechanical properties of coinage metals. / Lee, Ji Hwan; Park, Jong Hun; Soon, Aloysius.
In: Physical Review B, Vol. 94, No. 2, 024108, 11.07.2016.Research output: Contribution to journal › Article
TY - JOUR
T1 - Assessing the influence of van der Waals corrected exchange-correlation functionals on the anisotropic mechanical properties of coinage metals
AU - Lee, Ji Hwan
AU - Park, Jong Hun
AU - Soon, Aloysius
PY - 2016/7/11
Y1 - 2016/7/11
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.94.024108
DO - 10.1103/PhysRevB.94.024108
M3 - Article
VL - 94
JO - Physical Review B
JF - Physical Review B
SN - 2469-9950
IS - 2
M1 - 024108
ER -