Synchrotron X-ray and ab initio studies of β-Si3N4

du Boulay, D.; Ishizawa, N.; Atake, T.; Streltsov, V.; Furuya, K.; Munakata, F.

doi:10.1107/S010876810401393X

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 8
AIM atomic basins represented by the zero-flux surface for which $[\nabla\rho({\bf r})\cdot {\bf n}({\bf r}) = 0]$ for N2, Si and N1 (in order left to right) and as derived from DFT.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 60| Part 4| July 2004| Pages 388-405

doi:10.1107/S010876810401393X

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