To check the relevance of charged-slabcalculation, workfunctions of Al(111), Si(111) and TiO2(110) surfaces are calculated using repeated chargedslabs in densityfunctional theory. It is shown that the charged-slab...
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To check the relevance of charged-slabcalculation, workfunctions of Al(111), Si(111) and TiO2(110) surfaces are calculated using repeated chargedslabs in densityfunctional theory. It is shown that the charged-slabcalculation can provide workfunctions which are in agreement with those by the conventional density-functional method using neutral surfaces. Moreover, it is shown that the charged-slabcalculation is sensitive to the boundary condition;the charged surfaces often induces a non-uniform electric field in a vacuum region, which produces unphysical interactions between repeated chargedslabs and errors in calculated results unless the vacuum thickness is enough large.
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