Ab initio EELS with a plane wave basis set

被引：0
|
作者：
Pickard, CJ
Payne, MC
Brown, LM
Gibbs, MN
机构：
来源：
ELECTRON MICROSCOPY AND ANALYSIS 1995 | 1995年 / 147卷
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中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The possibility of calculating core-edge Electron Energy Loss Spectra (EELS), using large scale ab initio quantum mechanics is investigated, within a single particle band-structure approach and matrix elements evaluated from plane-wave pseudowavefunctions. A non-linear Brillouin-zone interpolation has been investigated. The anisotropy of the graphite K-edge pi* peak is reproduced, and the interlayer states are revealed in the density of states. It is envisioned that the treatment of larger systems with ab initio QM structural optimisation will provide a powerful tool for the investigation of microstructure.
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页码：211 / 214
页数：4
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