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79959893340
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note
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7 structure but with a lower frequency of defect planes.
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20
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4244050169
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The CP concept is most often used when describing how elemental substitutions aimed at varying atomic sizes influence physical properties. For examples of the application of this concept to structural distortions, see
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The CP concept is most often used when describing how elemental substitutions aimed at varying atomic sizes influence physical properties. For examples of the application of this concept to structural distortions, see: DiMasi, E.; Aronson, M. C.; Mansfield, J. F.; Foran, B.; Lee, S. Phys. Rev. B 1995, 52, 14516
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44149109632
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Kim, S.-J.1
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24
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79959916035
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GGA-DFT calculations were performed with the VASP package using projected augmented wave potentials. See Supporting Information for details.
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GGA-DFT calculations were performed with the VASP package using projected augmented wave potentials. See Supporting Information for details.
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30
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79959904608
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For examples of quantitatively refining extended Hückel parameters against higher-level calculations, see:;;;, in press.
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For examples of quantitatively refining extended Hückel parameters against higher-level calcula ions, see: Berger, R. F.; Walters, P. L.; Lee, S.; Hoffmann, R. Chem. Rev. 2011, in press.
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Berger, R.F.1
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31
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0001436270
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36
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27144461164
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Devic, T.; Yuan, M.; Adams, J.; Fredrickson, D. C.; Lee, S.; Venkataraman, D. J. Am. Chem. Soc. 2005, 127, 14616
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Devic, T.1
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37
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0035907945
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2-Hückel method are described in the following
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2-Hückel method are described in the following: Todorov, E.; Evans, M.; Lee, S.; Rousseau, R. Chem. Eur. J. 2001, 7, 2652
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Todorov, E.1
Evans, M.2
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38
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79959884909
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For maximal consistency in the comparison of hypothetical and observed crystal structures, all interatomic distances refer to structures optimized with GGA-DFT (see the Supporting Information).
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For maximal consistency in the comparison of hypothetical and observed crystal structures, all interatomic distances refer to structures optimized with GGA-DFT (see the Supporting Information).
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39
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84981753121
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Kleber, W.
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Kleber, W. Kris. Technik 1967, 2, 13
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