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xingmingyang铜虫 (初入文坛)
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[求助]
急求搞DFT计算的高手帮忙翻译一下这一小段话
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Computational Details: The total energy spin-polarized DFT calculations have been carried out within the generalized gradient approximation (GGA) using the PWScf code included in the Quantum-Espresso package.33 Electron-ion interactions were described by ultrasoft pseudopotentials, with electrons from B, C, N, O 2s, 2p, and Ti 3s, 3p, 3d, 4s shells explicitly included in the calculations.34 Plane-wave basis set cut-offs for the smooth part of the wavefunctions and the augmented density were 25 and 200 Ry, respectively. We used surface cells of 1×2 for anatase TiO2 (101) and 2×2 for anatase TiO2 (001), respectively. The anatase TiO2 (101) and (001) surfaces were modeled as periodic slabs with 3 and 6 tri-layers of TiO2, respectively, and the vacuum between slabs was more than 10 Å. Only 1×1×1 k-point mesh was used in the calculations. The B and N atoms were doped on one side of the slab only, and during structural optimizations, all the atoms, except those in the bottom O-Ti-O layer of the slab, were allowed to move (force threshold was 0.05 eV/Å . |
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2楼2011-10-26 10:46:02