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6
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0001540509
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O. F. Sankey, A. A. Demov, W. T. Petuskey, and P. F. McMillan, Modell. Simul. Mater. Sci. Eng. 1, 741 (1993).
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(1993)
Modell. Simul. Mater. Sci. Eng.
, vol.1
, pp. 741
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Sankey, O.F.1
Demov, A.A.2
Petuskey, W.T.3
McMillan, P.F.4
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10
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85037480855
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-
note
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We use a contracted Gaussian basis set for each atom in which each shell can be described by a linear combination of Gaussians with different ranges. For example, a (621/ 21/ 1) basis set represents three s-, two p-, and a d-type shells for C. The first and second s shells are given by a linear combination of 6 and 2 Gaussians, respectively while the third s shell consists of single Gaussian. Similarly, the first p shell is given by a linear combination of 2 Gaussians whereas the second p and d shells consist of a Gaussian. The basis sets used in this work can be obtained from the authors (pandey@mtu.edu).
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12
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0000520433
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R. Pandey, M. Causà, N. M. Harrison, and M. Seel, J. Phys.: Condens. Matter 8, 3993 (1996).
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(1996)
J. Phys.: Condens. Matter
, vol.8
, pp. 3993
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Pandey, R.1
Causà, M.2
Harrison, N.M.3
Seel, M.4
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15
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0003599949
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Universita di Torino
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R. Dovesi, V. R. Saunders, C. Roetti, M. Causà, N. M. Harrison, R. Orlando, and E. Aprà, CRYSTAL95 User's Manual, Universita di Torino, 1996.
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(1996)
CRYSTAL95 User's Manual
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Dovesi, R.1
Saunders, V.R.2
Roetti, C.3
Causà, M.4
Harrison, N.M.5
Orlando, R.6
Aprà, E.7
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16
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0000409264
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P. Vinet, J. Ferrante, J. H. Rose, and J. R. Smith, J. Georphys. Res. 92, 9319 (1987).
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(1987)
J. Georphys. Res.
, vol.92
, pp. 9319
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Vinet, P.1
Ferrante, J.2
Rose, J.H.3
Smith, J.R.4
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19
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85037475772
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note
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B is the bulk modulus in GPa and d is the near-neighbor distance in Å. The values of d are 1.905, 1.996, and 2.239 Å in SiC, GeC, and SnC, respectively.
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22
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0000336677
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For example, W. R. L. Lambrecht, B. Segall, M. Yoganathan, W. Suttrop, R. P. Devaty, W. J. Choyke, J. A. Edmond, J. A. Powell, and M. Alouani, Phys. Rev. B 50, 10 722 (1994).
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(1994)
Phys. Rev. B
, vol.50
, pp. 10722
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Example, F.1
Lambrecht, W.R.L.2
Segall, B.3
Yoganathan, M.4
Suttrop, W.5
Devaty, R.P.6
Choyke, W.J.7
Edmond, J.A.8
Powell, J.A.9
Alouani, M.10
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24
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85037465317
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note
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1) can be taken as a measure of ionicity in a nearly free electron model.
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27
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85037466818
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note
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We do not take account of the local field effects in polarizability calculations which are expected to reduce the value of ∈ by about 10%.
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29
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0003811881
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Excitations of Plasmons and Interband Transitions by Electrons Springer, Berlin
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H. Raether, in Excitations of Plasmons and Interband Transitions by Electrons, Springer Tracts in Modern Physics Vol. 88 (Springer, Berlin 1980).
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(1980)
Springer Tracts in Modern Physics
, vol.88
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Raether, H.1
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