-
2
-
-
0001599099
-
-
S. T. Pantelides, Gordon and Breach, New York, See, for example, in, edited by, p
-
See, for example, G D. Watkins, in Deep Centers in Semiconductors, edited by S. T. Pantelides (Gordon and Breach, New York, 1986), p. 147.
-
(1986)
Deep Centers in Semiconductors
, pp. 147
-
-
Watkins, G.D.1
-
4
-
-
0031650243
-
-
J L. Mercer, J S. Nelson, A F. Wright, and E B. Stechel, Modell. Simul. Mater. Sci. Eng.6, 1 (1998).
-
(1998)
Modell. Simul. Mater. Sci. Eng.
, vol.6
, pp. 1
-
-
Mercer, J.L.1
Nelson, J.S.2
Wright, A.F.3
Stechel, E.B.4
-
5
-
-
0001059762
-
-
M J. Puska, S. Pöykkö, M. Pesola, and R M. Nieminen, Phys. Rev. B58, 1318 (1998).
-
(1998)
Phys. Rev. B
, vol.58
, pp. 1318
-
-
Puska, M.J.1
Pöykkö, S.2
Pesola, M.3
Nieminen, R.M.4
-
8
-
-
0000605055
-
-
simple and split divacancies)
-
H. Seong and L J. Lewis, Phys. Rev. B53, 9791 (1996) (simple and split divacancies).
-
(1996)
Phys. Rev. B
, vol.53
, pp. 9791
-
-
Seong, H.1
Lewis, L.J.2
-
11
-
-
0032613495
-
-
See, for example, and, and references therein
-
See, for example, R. Biswas and Y.-P. Li, Phys. Rev. Lett.82, 2512 (1999), and references therein.
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 2512
-
-
Biswas, R.1
P, Y.2
-
15
-
-
0000247003
-
-
These measurements identified luminescence centers containing two, three, and four H atoms in radiation-damaged Si
-
A N. Safonov and E C. Lightowlers, Mater. Sci. Eng., B36, 251 (1996). These measurements identified luminescence centers containing two, three, and four H atoms in radiation-damaged Si.
-
(1996)
Mater. Sci. Eng., B
, vol.36
, pp. 251
-
-
Safonov, A.N.1
Lightowlers, E.C.2
-
16
-
-
0000233585
-
-
P. Stallinga, P. Johannesen, S. Herstrøm, K. Bonde Nielsen, B. Bech Nielsen, and J R. Byberg, Phys. Rev. B58, 3842 (1998).
-
(1998)
Phys. Rev. B
, vol.58
, pp. 3842
-
-
Stallinga, P.1
Johannesen, P.2
Herstrøm, S.3
Bonde Nielsen, K.4
Bech Nielsen, B.5
Byberg, J.R.6
-
17
-
-
0002800045
-
-
B. Bech Nielsen, L. Hoffmann, and M. Budde, Mater. Sci. Eng., B36, 259 (1996);
-
(1996)
Mater. Sci. Eng., B
, vol.36
, pp. 259
-
-
Bech Nielsen, B.1
Hoffmann, L.2
Budde, M.3
-
18
-
-
0343517565
-
-
See also, and
-
See also, M. Budde, B. Bech Neilsen, J C. Keay, and L C. Feldman, Physica B273-274, 208 (1999).
-
(1999)
Physica B
, vol.273-274
, pp. 208
-
-
Budde, M.1
Bech Neilsen, B.2
Keay, J.C.3
Feldman, L.C.4
-
19
-
-
0001110344
-
-
B. Bech Nielsen, P. Johannesen, P. Stallinga, K. Bonde Nielsen, and J R. Byberg, Phys. Rev. Lett.79, 1507 (1997).
-
(1997)
Phys. Rev. Lett.
, vol.79
, pp. 1507
-
-
Bech Nielsen, B.1
Johannesen, P.2
Stallinga, P.3
Bonde Nielsen, K.4
Byberg, J.R.5
-
21
-
-
0034175260
-
-
and references therein
-
M. Peressi, M. Fornari, S. de Gironcoli, L. de Santis, and A. Baldereschi, Philos. Mag. B80, 515 (2000), and references therein.
-
(2000)
Philos. Mag. B
, vol.80
, pp. 515
-
-
Peressi, M.1
Fornari, M.2
de Gironcoli, S.3
de Santis, L.4
Baldereschi, A.5
-
22
-
-
0032066447
-
-
P L. Silvestrelli, N. Marzari, D. Vanderbilt, and M. Parrinello, Solid State Commun.107, 7 (1998).
-
(1998)
Solid State Commun.
, vol.107
, pp. 7
-
-
Silvestrelli, P.L.1
Marzari, N.2
Vanderbilt, D.3
Parrinello, M.4
-
26
-
-
84986520542
-
-
B W. Clare, G. Talukder, P J. Jennings, J C L. Cornish, and G T. Hefter, J. Comput. Chem.15, 644 (1994).
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 644
-
-
Clare, B.W.1
Talukder, G.2
Jennings, P.J.3
Cornish, J.C.L.4
Hefter, G.T.5
-
27
-
-
0003234161
-
-
B W. Clare, P J. Jennings, J C L. Cornish, G T. Hefter, and D J. Santjojo, J. Comput. Chem.17, 306 (1996).
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 306
-
-
Clare, B.W.1
Jennings, P.J.2
Cornish, J.C.L.3
Hefter, G.T.4
Santjojo, D.J.5
-
28
-
-
85038891337
-
-
A recent example is the study of carbon clusters with up to 32 atoms
-
A recent example is the study of carbon clusters with up to 32 atoms;
-
-
-
-
31
-
-
0842341771
-
-
M J S. Dewar, E G. Zoebisch, E F. Healy, and J J P. Stewart, J. Am. Chem. Soc.107, 3902 (1985).
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
32
-
-
3743051376
-
-
B W. Clare, P J. Jennings, J C L. Cornish, G. Talukder, C P. Lund, and G T. Hefter, J. Comput. Chem.14, 1423 (1993).
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1423
-
-
Clare, B.W.1
Jennings, P.J.2
Cornish, J.C.L.3
Talukder, G.4
Lund, C.P.5
Hefter, G.T.6
-
33
-
-
85038910127
-
-
CPMD program version 3.0, J. Hutter, Max-Planck-Institut für Festkörperforschung and IBM Research 1990-2000
-
CPMD program version 3.0, J. Hutter et al., Max-Planck-Institut für Festkörperforschung and IBM Research 1990-2000.
-
-
-
-
35
-
-
85038904797
-
-
DGauss program, UniChem package of Oxford Molecular Group (DZVP: double zeta basis with polarization functions, auxiliary basis A1
-
DGauss program, UniChem package of Oxford Molecular Group (DZVP: double zeta basis with polarization functions, auxiliary basis A1;
-
-
-
-
36
-
-
0010011518
-
-
TZVP: triple zeta basis with polarization functions TZVP, auxiliary basis A2). LSD approximation:, and
-
TZVP: triple zeta basis with polarization functions TZVP, auxiliary basis A2). LSD approximation: S H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys.53, 1385 (1980).
-
(1980)
Can. J. Phys.
, vol.53
, pp. 1385
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
40
-
-
85038949688
-
-
Experimental values are from the, edited by W. G. Mallard and P. J. Linstrom (National Institute of Standards and Technology, Gaithersburg, MD, 2000) (http://webbook.nist.gov)
-
Experimental values are from the NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by W. G. Mallard and P. J. Linstrom (National Institute of Standards and Technology, Gaithersburg, MD, 2000) (http://webbook.nist.gov).
-
-
-
-
41
-
-
0000036409
-
-
P R C. Kent, R Q. Hood, M D. Tower, R J. Needs, and G. Rajagopal, Phys. Rev. B57, 15293 (1998).
-
(1998)
Phys. Rev. B
, vol.57
, pp. 15293
-
-
Kent, P.R.C.1
Hood, R.Q.2
Tower, M.D.3
Needs, R.J.4
Rajagopal, G.5
-
42
-
-
0000995776
-
-
M. Pesola, J. von Boehm, S. Pöykkö, and R M. Nieminen, Phys. Rev. B58, 1106 (1998).
-
(1998)
Phys. Rev. B
, vol.58
, pp. 1106
-
-
Pesola, M.1
von Boehm, J.2
Pöykkö, S.3
Nieminen, R.M.4
-
43
-
-
4243943295
-
-
Structure 33(c) is also found to be the most stable if the CPMD program is used with the gradient-corrected functional of, and, This structure was found by long simulated annealing runs starting from both (a) the bulk structure with two adjacent atoms removed, and (b) structure 33(b)
-
Structure 33(c) is also found to be the most stable if the CPMD program is used with the gradient-corrected functional of J P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett.77, 3865 (1996). This structure was found by long simulated annealing runs starting from both (a) the bulk structure with two adjacent atoms removed, and (b) structure 33(b).
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
48
-
-
0032482876
-
-
See, for example, and
-
See, for example, B W. Clare, P J. Jennings, C P. Lund, J C L. Cornish, and G T. Hefter, Thin Solid Films326, 160 (1998).
-
(1998)
Thin Solid Films
, vol.326
, pp. 160
-
-
Clare, B.W.1
Jennings, P.J.2
Lund, C.P.3
Cornish, J.C.L.4
Hefter, G.T.5
-
49
-
-
0024753331
-
-
The scaled frequencies are VH (formula presented) (formula presented) 2080, (formula presented) (formula presented) 2106, (formula presented) (formula presented) 2109, (formula presented)
-
P. Deák, M. Heinrich, L C. Snyder, and J W. Corbett, Mater. Sci. Eng., B4, 57 (1989). The scaled frequencies are VH (formula presented) (formula presented) 2080, (formula presented) (formula presented) 2106, (formula presented) (formula presented) 2109, (formula presented).
-
(1989)
Mater. Sci. Eng., B
, vol.4
, pp. 57
-
-
Deák, P.1
Heinrich, M.2
Snyder, L.C.3
Corbett, J.W.4
-
50
-
-
0001586945
-
-
These calculations adopted a spin-averaged, non-self-consistent scheme using the Harris functional and the local density approximation. Nonlocal pseudopotentials and a minimum basis of localized atomiclike functions (one, and three, functions per site) were used
-
Y K. Park, S K. Estreicher, C W. Myles, and P A. Fedders, Phys. Rev. B52, 1718 (1995). These calculations adopted a spin-averaged, non-self-consistent scheme using the Harris functional and the local density approximation. Nonlocal pseudopotentials and a minimum basis of localized atomiclike functions (one s and three p functions per site) were used.
-
(1995)
Phys. Rev. B
, vol.52
, pp. 1718
-
-
Park, Y.K.1
Estreicher, S.K.2
Myles, C.W.3
Fedders, P.A.4
-
53
-
-
4243590582
-
-
B. Hourahine, R. Jones, S. Öberg, and P R. Briddon, Phys. Rev. B59, 15729 (1999).
-
(1999)
Phys. Rev. B
, vol.59
, pp. 15729
-
-
Hourahine, B.1
Jones, R.2
Öberg, S.3
Briddon, P.R.4
-
54
-
-
85038927482
-
-
ISI-PV, Forschungszentrum Jülich (private communication)
-
H. Wagner, ISI-PV, Forschungszentrum Jülich (private communication).
-
-
-
Wagner, H.1
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