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2
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0035535380
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S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys.73, 515 (2001).
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Baroni, S.1
de Gironcoli, S.2
Dal Corso, A.3
Giannozzi, P.4
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8
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33744678467
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P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B43, 7231 (1991).
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Giannozzi, P.1
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Baroni, S.4
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25
-
-
85038321550
-
-
in, edited by H. F. Schaefer (Plenum, New York, 1977)
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P. Pulay, in Modern Theoretical Chemistry, edited by H. F. Schaefer (Plenum, New York, 1977);
-
-
-
Pulay, P.1
-
27
-
-
85038274808
-
-
The formulas presented in this paper are implemented in the, and, codes, written and maintained by S. Baroni, P. Giannozzi, S. de Gironcoli, and A. Dal Corso. See www.pwscf.org
-
The formulas presented in this paper are implemented in the PWSCF and PHONON codes, written and maintained by S. Baroni, P. Giannozzi, S. de Gironcoli, and A. Dal Corso. See www.pwscf.org.
-
-
-
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34
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34247648401
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K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B47, 10 142 (1993).
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Laasonen, K.1
Pasquarello, A.2
Car, R.3
Lee, C.4
Vanderbilt, D.5
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36
-
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0005054939
-
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A. Dal Corso, S. Baroni, R. Resta, and S. de Gironcoli, Phys. Rev. B47, 3588 (1993).
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, pp. 3588
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Dal Corso, A.1
Baroni, S.2
Resta, R.3
de Gironcoli, S.4
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38
-
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0001429292
-
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Y. Chen, S Y. Tong, J.-S. Kim, L L. Kesmodel, T. Rodach, K P. Bohnen, and K M. Ho, Phys. Rev. B44, 11 394 (1991).
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Chen, Y.1
Tong, S.Y.2
S, J.3
Kesmodel, L.L.4
Rodach, T.5
Bohnen, K.P.6
Ho, K.M.7
-
39
-
-
26144435031
-
-
Experimental data are taken from Fig. 2 of, and
-
Experimental data are taken from Fig. 2 of G. Benedek, J. Ellis, N S. Luo, A. Reichmuth, P. Ruggerone, and J P. Toennies, Phys. Rev. B48, 4917 (1993).
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(1993)
Phys. Rev. B
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Benedek, G.1
Ellis, J.2
Luo, N.S.3
Reichmuth, A.4
Ruggerone, P.5
Toennies, J.P.6
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41
-
-
0007599472
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-
A. Franchini, G. Santoro, V. Bortolani, A. Bellman, D. Cvetko, L. Floreano, A. Morgante, M. Peloi, F. Tommasini, and T. Zambelli, Surf. Rev. Lett.1, 67 (1994).
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(1994)
Surf. Rev. Lett.
, vol.1
, pp. 67
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Franchini, A.1
Santoro, G.2
Bortolani, V.3
Bellman, A.4
Cvetko, D.5
Floreano, L.6
Morgante, A.7
Peloi, M.8
Tommasini, F.9
Zambelli, T.10
-
42
-
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0028763270
-
-
Ultrasoft pseudopotentials are constructed according to the Rappe-Rabe-Kaxiras-Joannopoulos scheme with three Bessel functions as reported in, and, The core radii, in a.u., are: C(LDA) (formula presented) (1.3,1.6), (formula presented) (1.3,1.6), local-(formula presented) (1.3), C(PBE) (formula presented) (1.2,1.6), (formula presented) (1.3,1.7), local-(formula presented) (1.7), O(LDA) (formula presented) (1.4,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.4), O(PBE) (formula presented) (1.4,1.7), (formula presented) (1.4,1.7), local-(formula presented) (1.4), N(LDA) (formula presented) (1.3,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.1), N(PBE) (formula presented) (1.3,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.1), H(LDA) (formula presented) (1.1,1.2), local-(formula presented) (1.1), H(PBE) (formula presented) (1.1,1.2), local-(formula presented) (1.1). Two values of the core radii indicate a channel which has been pseudized within the US-PP’s scheme. In such a case, the first value is the norm-conserving core radius and the second is the US one
-
Ultrasoft pseudopotentials are constructed according to the Rappe-Rabe-Kaxiras-Joannopoulos scheme with three Bessel functions as reported in G. Kresse and J. Hafner, J. Phys.: Condens. Matter6, 8245 (1994). The core radii, in a.u., are: C(LDA) (formula presented) (1.3,1.6), (formula presented) (1.3,1.6), local-(formula presented) (1.3), C(PBE) (formula presented) (1.2,1.6), (formula presented) (1.3,1.7), local-(formula presented) (1.7), O(LDA) (formula presented) (1.4,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.4), O(PBE) (formula presented) (1.4,1.7), (formula presented) (1.4,1.7), local-(formula presented) (1.4), N(LDA) (formula presented) (1.3,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.1), N(PBE) (formula presented) (1.3,1.5), (formula presented) (1.4,1.6), local-(formula presented) (1.1), H(LDA) (formula presented) (1.1,1.2), local-(formula presented) (1.1), H(PBE) (formula presented) (1.1,1.2), local-(formula presented) (1.1). Two values of the core radii indicate a channel which has been pseudized within the US-PP’s scheme. In such a case, the first value is the norm-conserving core radius and the second is the US one.
-
(1994)
J. Phys.: Condens. Matter
, vol.6
, pp. 8245
-
-
Kresse, G.1
Hafner, J.2
-
43
-
-
33748643483
-
-
Experimental data are taken from Tables I and II of, and
-
Experimental data are taken from Tables I and II of T. Glenewinkel-Meyer and F F. Crim, J. Mol. Struct.337, 209 (1995).
-
(1995)
J. Mol. Struct.
, vol.337
, pp. 209
-
-
Glenewinkel-Meyer, T.1
Crim, F.F.2
-
44
-
-
0007599844
-
-
The reported vibrational frequencies are from the most recent source:, and
-
The reported vibrational frequencies are from the most recent source: A. Kuwae and K. Machida, Spectrochim. Acta, Part A35, 27 (1979).
-
(1979)
Spectrochim. Acta, Part A
, vol.35
, pp. 27
-
-
Kuwae, A.1
Machida, K.2
-
45
-
-
0002112434
-
-
Gas phase data are taken from Table 1 of, and
-
Gas phase data are taken from Table 1 of V A. Shlyapochnikov, L S. Khaikin, O E. Grikina, C W. Bock, and L V. Vilkov, J. Mol. Struct.326, 1 (1994)
-
(1994)
J. Mol. Struct.
, vol.326
, pp. 1
-
-
Shlyapochnikov, V.A.1
Khaikin, L.S.2
Grikina, O.E.3
Bock, C.W.4
Vilkov, L.V.5
-
46
-
-
0007710274
-
-
have been measured in, and
-
and have been measured in G. Varsanyi, S. Holly, and L. Imre, Spectrochim. Acta, Part A23, 1205 (1967).
-
(1967)
Spectrochim. Acta, Part A
, vol.23
, pp. 1205
-
-
Varsanyi, G.1
Holly, S.2
Imre, L.3
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