英语翻译The ZrO2(111) surface is modeled as a slab with three Oe

英语翻译
The ZrO2(111) surface is modeled as a slab with three OeZreO
triple layers as that used previously by Shishkin and Ziegler[18].
To obtain a representative slab for YSZ,we substitute two zirconium atoms with two yttrium atoms and remove one oxygen
atom from the pure zirconia cell to get the stoichiometric cell of
YSZ(111) (Fig.1).Moreover,the atoms in the bottom triple layer
are fixed at their bulk positions to mimic the YSZ bulk.
The DFT plane wave calculations are performed using the
Vienna ab initio simulation package (VASP) package[19e21]
with the projector augmented wave method (PAW)[22,23]and
the PerdeweBurkeeErnzerhof (PBE) [24] functional.All the
calculations of the slab model are carried out using the Brillouin
zone sampling with a (23231) Monkhorst-Pack mesh k-points
grid and a cutoff energy of 408 eV.A vacuum gap of 151Ais
introduced between the slabs and the structures are optimized
until the forces on each atom are less than 0.02 eV/1A.
As references,the geometrical parameters of H2S,SH and S
are computed in a 10 310 310 A˚
3
cubic box with the
Monkhorst-Pack mesh k-points grid of 83838 for the Brillouin zone integrations.The calculated results are in good
agreement with available literature values[15].