-
2
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-
0001527185
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M. Chhowalla, Y. Yin, G. A. J. Amaratunga, D. R. McKenzie, and Th. Frauenheim, Appl. Phys. Lett. 69, 2344 (1996).
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Appl. Phys. Lett.
, vol.69
, pp. 2344
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Chhowalla, M.1
Yin, Y.2
Amaratunga, G.A.J.3
McKenzie, D.R.4
-
4
-
-
0001573572
-
-
V. S. Veerasamy, J. Yuan, G. A. J. Amaratunga, W. I. Milne, K. W. R. Gilkes, M. Weiler, and L. M. Brown, Phys. Rev. B 48, 17 954 (1993).
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Phys. Rev. B
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Veerasamy, V.S.1
Yuan, J.2
Amaratunga, G.A.J.3
Milne, W.I.4
Gilkes, K.W.R.5
Weiler, M.6
Brown, L.M.7
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5
-
-
0000175334
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C. Ronning, U. Griesmeier, M. Gross, H. C. Hofsäss, R. G. Downing, and G. P. Lamaze, Diam. Rel. Mat. 4, 666 (1995).
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Diam. Rel. Mat.
, vol.4
, pp. 666
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Ronning, C.1
Griesmeier, U.2
Gross, M.3
Hofsäss, H.C.4
Downing, R.G.5
Lamaze, G.P.6
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6
-
-
0028436710
-
-
C. A. Davis, Y. Yin, D. R. McKenzie, L. E. Hall, E. Kravtchinskaia, V. Keast, G. A. J. Amaratunga, and V. S. Veerasamy, J. Non-Cryst. Solids 170, 46 (1994).
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(1994)
J. Non-Cryst. Solids
, vol.170
, pp. 46
-
-
Davis, C.A.1
Yin, Y.2
McKenzie, D.R.3
Hall, L.E.4
Kravtchinskaia, E.5
Keast, V.6
Amaratunga, G.A.J.7
Veerasamy, V.S.8
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7
-
-
0031995536
-
-
B. Kleinsorge, A. Ilie, M. Chhowalla, W. Fukarek, W. I. Milne, and J. Robertson, Diam. Rel. Mat. 7, 472 (1998).
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(1998)
Diam. Rel. Mat.
, vol.7
, pp. 472
-
-
Kleinsorge, B.1
Ilie, A.2
Chhowalla, M.3
Fukarek, W.4
Milne, W.I.5
Robertson, J.6
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8
-
-
0030291181
-
-
P. K. Sitch, Th. Köhler, G. Jungnickel, D. Porezag, and Th. Frauenheim, Solid State Commun. 100, 549 (1996).
-
(1996)
Solid State Commun.
, vol.100
, pp. 549
-
-
Sitch, P.K.1
Jungnickel, G.2
Porezag, D.3
-
9
-
-
85037908486
-
-
Tight-binding (Ref. 8) and non-self-consistent ab initio (Ref. 10) calculations have been performed also on nitrogen-doped ta-C.
-
Tight-binding (Ref. 8) and non-self-consistent ab initio (Ref. 10) calculations have been performed also on nitrogen-doped ta-C.
-
-
-
-
13
-
-
85037881747
-
-
J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, D. Marx, M. Parrinello, and M. Tuckerman, computer code CPMD, version 3.0f, Max-Planck-Institut für Festkörperforschung and IBM Research Laboratory, 1990–1998.
-
J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, D. Marx, M. Parrinello, and M. Tuckerman, computer code CPMD, version 3.0f, Max-Planck-Institut für Festkörperforschung and IBM Research Laboratory, 1990–1998.
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-
-
-
14
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3743140428
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N. A. Marks, D. R. McKenzie, B. A. Pailthorpe, M. Bernasconi, and M. Parrinello, Phys. Rev. Lett. 76, 768 (1996).
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 768
-
-
Marks, N.A.1
McKenzie, D.R.2
Pailthorpe, B.A.3
Bernasconi, M.4
Parrinello, M.5
-
19
-
-
85037898207
-
-
In all the ad hoc substitutions in (Formula presented) and (Formula presented) sites, the boron atom induces an electronic state in the valence band, filled by an electron migrating from the outermost π states.
-
In all the ad hoc substitutions in (Formula presented) and (Formula presented) sites, the boron atom induces an electronic state in the valence band, filled by an electron migrating from the outermost π states.
-
-
-
-
20
-
-
0001376369
-
-
N. A. Marks, D. R. McKenzie, B. A. Pailthorpe, M. Bernasconi, and M. Parrinello, Phys. Rev. B 54, 9703 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 9703
-
-
Marks, N.A.1
McKenzie, D.R.2
Pailthorpe, B.A.3
Bernasconi, M.4
Parrinello, M.5
-
24
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-
0032066447
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P. L. Silvestrelli, N. Marzari, D. Vanderbild, and M. Parrinello, Solid State Commun. 107, 7 (1998).
-
(1998)
Solid State Commun.
, vol.107
, pp. 7
-
-
Silvestrelli, P.L.1
Marzari, N.2
Vanderbild, D.3
Parrinello, M.4
-
25
-
-
85037916320
-
-
This choice corresponds to the position of the first minimum in the pair correlation function of the simulated pure ta-C (Ref. 13
-
This choice corresponds to the position of the first minimum in the pair correlation function of the simulated pure ta-C (Ref. 13).
-
-
-
-
26
-
-
85037918339
-
-
We have also verified that by using the local density approximation instead of the LSDA in the cooling procedure no changes occur in the final structure.
-
We have also verified that by using the local density approximation instead of the LSDA in the cooling procedure no changes occur in the final structure.
-
-
-
-
28
-
-
26544462181
-
-
U. Stephan, Th. Frauenheim, P. Blaudeck, and G. Jungnickel, Phys. Rev. B 50, 1489 (1994);
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(1994)
Phys. Rev. B
, vol.50
, pp. 1489
-
-
Stephan, U.1
Blaudeck, P.2
Jungnickel, G.3
-
29
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-
0001044902
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-
Phys. Rev. BTh. Köhler, Th. Frauenheim, and G. Jungnickel, 52, 11 837 (1995).
-
(1995)
Phys. Rev. B
, vol.52
, pp. 11 837
-
-
Jungnickel, G.1
-
30
-
-
1542624160
-
-
C. H. Xu, C. Z. Wang, C. T. Chan, and K. M. Ho, J. Phys.: Condens. Matter 4, 6047 (1992);
-
(1992)
J. Phys.: Condens. Matter
, vol.4
, pp. 6047
-
-
Xu, C.H.1
Wang, C.Z.2
Chan, C.T.3
Ho, K.M.4
-
31
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-
0000903184
-
-
I. Kwon, R. Biswas, C. Z. Wang, K. M. Ho, and C. M. Soukolis, Phys. Rev. B 49, 7242 (1994).
-
(1994)
Phys. Rev. B
, vol.49
, pp. 7242
-
-
Kwon, I.1
Biswas, R.2
Wang, C.Z.3
Ho, K.M.4
Soukolis, C.M.5
-
35
-
-
85037873782
-
-
The DOS projected on the π states is obtained by projecting the KS orbitals on the (Formula presented) orbital of the threefold coordinated atoms. By using the minimal basis set (Formula presented) the (Formula presented) orbital is defined as the orbital orthonormal to the bonding orbitals along the three σ bonds of the threefold coordinated atom.
-
The DOS projected on the π states is obtained by projecting the KS orbitals on the (Formula presented) orbital of the threefold coordinated atoms. By using the minimal basis set (Formula presented) the (Formula presented) orbital is defined as the orbital orthonormal to the bonding orbitals along the three σ bonds of the threefold coordinated atom.
-
-
-
-
36
-
-
85037879996
-
-
The parameters of the tight-binding model are the same as used in Ref. 41
-
The parameters of the tight-binding model are the same as used in Ref. 41.
-
-
-
-
37
-
-
85037902216
-
-
This defect has been identified also in the ab initio NMR chemical shift calculation (Ref. 41) of the same sample reported here.
-
This defect has been identified also in the ab initio NMR chemical shift calculation (Ref. 41) of the same sample reported here.
-
-
-
-
39
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-
2842533765
-
-
E. G. Gerstner, P. B. Lukins, D. R. McKenzie, and D. G. McCulloch, Phys. Rev. B 54, 14 504 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 14 504
-
-
Gerstner, E.G.1
Lukins, P.B.2
McKenzie, D.R.3
McCulloch, D.G.4
-
42
-
-
85037905140
-
-
It can be shown that, within the two-center tight-binding model (Ref. 28), the total net force acting on atom (Formula presented) can be cast as a sum of two-body terms: (Formula presented) Consequently a local stress tensor can be defined as (Formula presented) where (Formula presented) is the vector distance between atoms (Formula presented) and (Formula presented) and (Formula presented) is the cell volume.
-
It can be shown that, within the two-center tight-binding model (Ref. 28), the total net force acting on atom (Formula presented) can be cast as a sum of two-body terms: (Formula presented) Consequently a local stress tensor can be defined as (Formula presented) where (Formula presented) is the vector distance between atoms (Formula presented) and (Formula presented) and (Formula presented) is the cell volume.
-
-
-
-
43
-
-
85037903152
-
-
Unfortunately, a reliable empirical interatomic potential for the ta-C:B system is not available.
-
Unfortunately, a reliable empirical interatomic potential for the ta-C:B system is not available.
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