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11
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0001651386
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The situation in germanium could be regarded as far worse. While the germanium band structure of Ref. 7 has a tiny gap of +0.03 eV at GAMMA [M. Hybertsen (private communication)], Phys. R, 62, 2160 (1989), report a ``gap'' of -0.09 eV, i.e., metallization. In the present calculation, we obtain -0.01 eV for the gap at GAMMA., report +0.09 eV. These differences are not significant;
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(1985)
Phys. Rev. B
, vol.31
, pp. 879
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Gygi, F.1
Baldereschi, A.2
Lett3
Bachelet, G.B.4
Christensen, N.E.5
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12
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84927426447
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moreover, the near-zero value itself is accidental. Strictly speaking we should report an infinite value for the dielectric constant in our calculation. We obtain agreement with Ref. 7 only because of the discretization imposed by our ten- or sixty- special-point quadrature of the irreducible Brillouin zone.
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14
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84927426446
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R. F. Potter, in Handbook of Optical Constants of Solids, edited by E. D. Pallik (Academic, New York, 1985), p. 465; D. F. Edwards, ibid., p. 547.
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15
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84927426445
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Gygi and Baldereschi, Ref. 8.
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32
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84927426444
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J. D. Jackson, Classical Electrodynamics (Wiley, New York, 1975), 2nd ed., p. 221.
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41
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84927426442
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F. Wooten, Optical Properties of Solids (Academic, New York, 1972), App. D; also Eq. (I.A17).
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44
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84927426441
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For silicon, we found the results to be relatively insensitive to the choice of the pseudopotential;
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45
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23644452342
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results reported in this paper are obtained from applying the Kleinman-Bylander procedure (Ref. 24) to the pseudopotential employed by, with the d pseudopotential taken as local, and s and p as nonlocal. For germanium, to reproduce the band structure of M. S. Hybertsen (private communication) used in Ref. 7 to 0.1 eV in the Kleinman-Bylander scheme, we found it necessary to use the pseudopotential of Ref. 26 and to choose the s part as local, with nonlocal contributions from p and d. The eigenvalue of the Γ 2prime 20up c conduction-band state is sensitive to the choice of the pseudopotential;
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(1982)
Phys. Rev. B
, vol.26
, pp. 5668
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Yin, M.-T.1
Cohen, M.L.2
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46
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84927426440
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because of inverse cube power in the Brillouin-zone average of Eq. (14), the dielectric constant is strongly influenced by states near GAMMA, as discussed in Ref. 8.
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