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0343448941
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note
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We define, in analogy to the hand gap of bulk solids, the local energy gap at site i to be the energy difference between the highest occupied and the lowest unoccupied level in the local density of states.
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5
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0343884723
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note
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The atomic coordinates of the supercells, fully relaxed within the LDA in [4], were provided by M. S. Hybertsen. After 50 additional relaxation steps with VASP, we found that the bond lengths und angles did not change by more than 3%, well within displacements expected from thermal vibrations at room temperature; the additional relaxation had no significant effect on the calculated DOS.
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17
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0342578975
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note
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As a consequence [4], there are no states in the Si band gap (see Figs. 2 and 3). An analysis of the strain distributions appear in [4].
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19
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2442537377
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Vanderbilt, D.1
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5344257242
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experiment
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2 polymorphs have remarkably similar single-particle spectra. See G. E. Brown, Jr., G. A. Waychunas, J. Stohr, and F. Sette, J. Phys. (Paris), Colloq. 47, C8-685 (1986) (experiment); Y. Xu and W. Y. Ching, Phys. Rev. B 44, 11 048 (1991) (theory).
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Brown G.E., Jr.1
Waychunas, G.A.2
Stohr, J.3
Sette, F.4
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24
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35949010303
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theory
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2 polymorphs have remarkably similar single-particle spectra. See G. E. Brown, Jr., G. A. Waychunas, J. Stohr, and F. Sette, J. Phys. (Paris), Colloq. 47, C8-685 (1986) (experiment); Y. Xu and W. Y. Ching, Phys. Rev. B 44, 11 048 (1991) (theory).
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Xu, Y.1
Ching, W.Y.2
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25
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0001110771
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Our calculated band gaps agree with previous work within the LDA. See [19] and M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett. 55, 1418 (1985).
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Hybertsen, M.S.1
Louie, S.G.2
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26
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0042221965
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1. In this work, the abrupt change was ascribed to increasing the oxygen concentration beyond x = 1.5. See E. Martinez and F. Ynduráin, Phys. Rev. B 24, 5718 (1981); F. G. Bell and L. Ley, Phys. Rev. B 37, 8383 (1988); P. Ordejón and F. Ynduráin, Phys. Rev. B 43, 4552 (1991).
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Martinez, E.1
Ynduráin, F.2
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27
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0000014710
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1. In this work, the abrupt change was ascribed to increasing the oxygen concentration beyond x = 1.5. See E. Martinez and F. Ynduráin, Phys. Rev. B 24, 5718 (1981); F. G. Bell and L. Ley, Phys. Rev. B 37, 8383 (1988); P. Ordejón and F. Ynduráin, Phys. Rev. B 43, 4552 (1991).
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Bell, F.G.1
Ley, L.2
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28
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0010227732
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1. In this work, the abrupt change was ascribed to increasing the oxygen concentration beyond x = 1.5. See E. Martinez and F. Ynduráin, Phys. Rev. B 24, 5718 (1981); F. G. Bell and L. Ley, Phys. Rev. B 37, 8383 (1988); P. Ordejón and F. Ynduráin, Phys. Rev. B 43, 4552 (1991).
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Phys. Rev. B
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Ordejón, P.1
Ynduráin, F.2
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