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- W2064803881 abstract "In ab initio, supercell optimizations of slab total energy, a dipole layer is commonly introduced in the periodically repeated vacuum to cancel unphysical fields attributable to differing work functions of upper and lower slab surfaces. This artifice changes the formulas needed to compute slab total energy and the forces on atoms. Here, for a supercell of height, ${Z}_{mathit{UC}}$, the correction to the slab stress tensor is shown to equal $ensuremath{-}{ensuremath{delta}}_{ij}{(ensuremath{Delta}ensuremath{Phi})}^{2}∕8ensuremath{pi}{e}^{2}{Z}_{mathit{UC}}$, where $ensuremath{Delta}ensuremath{Phi}$ is the work-function difference, $e$ is the electron charge, and $i$ and $j$ represent the $xtext{ensuremath{-}}y$ coordinates in the plane of the surfaces." @default.
- W2064803881 created "2016-06-24" @default.
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- W2064803881 date "2005-10-18" @default.
- W2064803881 modified "2023-09-26" @default.
- W2064803881 title "Stress correction for slab asymmetry in supercell calculations" @default.
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- W2064803881 doi "https://doi.org/10.1103/physrevb.72.153408" @default.
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