-
2
-
-
0029757036
-
-
10.1016/0038-1098(95)00529-3
-
Y. Huang, M. Okada, K. Tanaka, and T. Yamabe, Solid State Commun. 97, 303 (1996). 10.1016/0038-1098(95)00529-3
-
(1996)
Solid State Commun.
, vol.97
, pp. 303
-
-
Huang, Y.1
Okada, M.2
Tanaka, K.3
Yamabe, T.4
-
4
-
-
42749102386
-
-
10.1103/PhysRevLett.93.245501
-
K.-P. Bohnen, R. Heid, H. J. Liu, and C. T. Chan, Phys. Rev. Lett. 93, 245501 (2004). 10.1103/PhysRevLett.93.245501
-
(2004)
Phys. Rev. Lett.
, vol.93
, pp. 245501
-
-
Bohnen, K.-P.1
Heid, R.2
Liu, H.J.3
Chan, C.T.4
-
5
-
-
18244370516
-
-
10.1103/PhysRevLett.94.015503
-
D. Connétable, G.-M. Rignanese, J.-C. Charlier, and X. Blase, Phys. Rev. Lett. 94, 015503 (2005). 10.1103/PhysRevLett.94.015503
-
(2005)
Phys. Rev. Lett.
, vol.94
, pp. 015503
-
-
Connétable, D.1
Rignanese, G.-M.2
Charlier, J.-C.3
Blase, X.4
-
6
-
-
33846703415
-
-
10.1103/PhysRevB.75.035427
-
S. Piscanec, M. Lazzeri, J. Robertson, A. C. Ferrari, and F. Mauri, Phys. Rev. B 75, 035427 (2007). 10.1103/PhysRevB.75.035427
-
(2007)
Phys. Rev. B
, vol.75
, pp. 035427
-
-
Piscanec, S.1
Lazzeri, M.2
Robertson, J.3
Ferrari, A.C.4
Mauri, F.5
-
9
-
-
0002039793
-
-
10.1103/PhysRevLett.48.100
-
C. R. Fincher, C. E. Chen, A. J. Heeger, A. G. MacDiarmid, and J. B. Hastings, Phys. Rev. Lett. 48, 100 (1982). 10.1103/PhysRevLett.48.100
-
(1982)
Phys. Rev. Lett.
, vol.48
, pp. 100
-
-
Fincher, C.R.1
Chen, C.E.2
Heeger, A.J.3
MacDiarmid, A.G.4
Hastings, J.B.5
-
13
-
-
0001682154
-
-
10.1103/PhysRevB.51.16553
-
S. Suhai, Phys. Rev. B 51, 16553 (1995). 10.1103/PhysRevB.51.16553
-
(1995)
Phys. Rev. B
, vol.51
, pp. 16553
-
-
Suhai, S.1
-
16
-
-
0035968005
-
-
10.1126/science.1060470
-
Z. Tang, L. Zhang, N. Wang, X. Zhang, G. Wen, G. Li, J. Wang, C. Chan, and P. Sheng, Science 292, 2462 (2001). 10.1126/science.1060470
-
(2001)
Science
, vol.292
, pp. 2462
-
-
Tang, Z.1
Zhang, L.2
Wang, N.3
Zhang, X.4
Wen, G.5
Li, G.6
Wang, J.7
Chan, C.8
Sheng, P.9
-
17
-
-
33144487494
-
-
10.1103/PhysRevLett.96.057001
-
I. Takesue, J. Haruyama, N. Kobayashi, S. Chiashi, S. Maruyama, T. Sugai, and H. Shinohara, Phys. Rev. Lett. 96, 057001 (2006). 10.1103/PhysRevLett.96. 057001
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 057001
-
-
Takesue, I.1
Haruyama, J.2
Kobayashi, N.3
Chiashi, S.4
Maruyama, S.5
Sugai, T.6
Shinohara, H.7
-
18
-
-
28844501644
-
-
10.1103/PhysRevLett.95.236403
-
P. M. Singer, P. Wzietek, H. Alloul, F. Simon, and H. Kuzmany, Phys. Rev. Lett. 95, 236403 (2005). 10.1103/PhysRevLett.95.236403
-
(2005)
Phys. Rev. Lett.
, vol.95
, pp. 236403
-
-
Singer, P.M.1
Wzietek, P.2
Alloul, H.3
Simon, F.4
Kuzmany, H.5
-
19
-
-
15744375697
-
-
Gaussian, Inc., Wallingford, CT
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision C.02 (Gaussian, Inc., Wallingford, CT, 2004).
-
(2004)
Gaussian 03, Revision C.02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery, Jr.J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
21
-
-
0000189651
-
-
10.1063/1.464913
-
A. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.1
-
22
-
-
33751157732
-
-
10.1021/j100096a001
-
P. Stephens, F. Devlin, C. Chabalowski, and M. Frisch, J. Chem. Phys. 98, 11623 (1994). 10.1021/j100096a001
-
(1994)
J. Chem. Phys.
, vol.98
, pp. 11623
-
-
Stephens, P.1
Devlin, F.2
Chabalowski, C.3
Frisch, M.4
-
23
-
-
0037799714
-
-
10.1063/1.1564060, the functional referred as HSE2PBE in the GAUSSIAN 03 package was used in this study.
-
J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003) 10.1063/1.1564060
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 8207
-
-
Heyd, J.1
Scuseria, G.E.2
Ernzerhof, M.3
-
24
-
-
4243943295
-
-
10.1103/PhysRevLett.77.3865, the hPBE functional includes 20% of exact exchange. This functional is referred as PBE1PBE in the GAUSSIAN 03 package.
-
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) 10.1103/PhysRevLett.77.3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
25
-
-
0030582805
-
-
10.1016/S0009-2614(96)01225-0
-
M. Ernzerhof, Chem. Phys. Lett. 263, 499 (1996). 10.1016/S0009-2614(96) 01225-0
-
(1996)
Chem. Phys. Lett.
, vol.263
, pp. 499
-
-
Ernzerhof, M.1
-
26
-
-
0003663072
-
-
in edited by D. P. Joubert (Springer Verlag, Berlin, 10.1007/BFb0106733
-
M. Ernzerhof, in Density Functionals: Theory and Applications, Lecture Notes in Physics, edited by, D. P. Joubert, (Springer Verlag, Berlin, 1998), Vol. 500. 10.1007/BFb0106733
-
(1998)
Density Functionals: Theory and Applications, Lecture Notes in Physics
, vol.500
-
-
Ernzerhof, M.1
-
29
-
-
1642585814
-
-
10.1103/PhysRevLett.92.077402
-
C. D. Spataru, S. Ismail-Beigi, L. X. Benedict, and S. G. Louie, Phys. Rev. Lett. 92, 077402 (2004). 10.1103/PhysRevLett.92.077402
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 077402
-
-
Spataru, C.D.1
Ismail-Beigi, S.2
Benedict, L.X.3
Louie, S.G.4
-
30
-
-
36549061932
-
-
10.1103/PhysRevLett.99.227401
-
F. Wang, D. J. Cho, B. Kessler, J. Deslippe, P. J. Schuck, S. G. Louie, A. Zettl, T. F. Heinz, and Y. R. Shen, Phys. Rev. Lett. 99, 227401 (2007). 10.1103/PhysRevLett.99.227401
-
(2007)
Phys. Rev. Lett.
, vol.99
, pp. 227401
-
-
Wang, F.1
Cho, D.J.2
Kessler, B.3
Deslippe, J.4
Schuck, P.J.5
Louie, S.G.6
Zettl, A.7
Heinz, T.F.8
Shen, Y.R.9
-
31
-
-
0001275740
-
-
10.1103/PhysRevB.40.9751
-
S. D. Phillips, R. Worland, G. Yu, T. Hagler, R. Freedman, Y. Cao, V. Yoon, J. Chiang, W. C. Walker, and A. J. Heeger, Phys. Rev. B 40, 9751 (1989). 10.1103/PhysRevB.40.9751
-
(1989)
Phys. Rev. B
, vol.40
, pp. 9751
-
-
Phillips, S.D.1
Worland, R.2
Yu, G.3
Hagler, T.4
Freedman, R.5
Cao, Y.6
Yoon, V.7
Chiang, J.8
Walker, W.C.9
Heeger, A.J.10
-
32
-
-
0011420898
-
-
10.1063/1.445994
-
H. Eckhardt, J. Chem. Phys. 79, 2085 (1983). 10.1063/1.445994
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 2085
-
-
Eckhardt, H.1
-
33
-
-
77956742908
-
-
The mean-field expression (Ref.) relating the band gap to the critical temperature could not be used since our obtained band gaps do not correspond to those of the model Hamiltonian employed in this formalism.
-
The mean-field expression (Ref.) relating the band gap to the critical temperature could not be used since our obtained band gaps do not correspond to those of the model Hamiltonian employed in this formalism.
-
-
-
-
35
-
-
33947704666
-
-
10.1088/0034-4885/70/3/R02
-
S. Botti, A. Schindlmayr, R. D. Sole, and L. Reining, Rep. Prog. Phys. 70, 357 (2007). 10.1088/0034-4885/70/3/R02
-
(2007)
Rep. Prog. Phys.
, vol.70
, pp. 357
-
-
Botti, S.1
Schindlmayr, A.2
Sole, R.D.3
Reining, L.4
|