A hybrid method using the widely-used WIEN2k and VASP codes to calculate the complete set of XAS/EELS edges in a hundred-atoms system
作者： Gaël Donval , Philippe Moreau , Julien Danet , Séverine Jouanneau-Si Larbi , Pascale Bayle-Guillemaud
DOI: 10.1039/C6CP06445K
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摘要: … in this paper were performed at the PBE level on 162 bands using the exact same shifted mesh of 32 k-points in the irreducible Brillouin zone. The stopping criterion was an energy …
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