-
2
-
-
0038442872
-
-
10.1126/science.1081572
-
A. Nitzan and M. A. Ratner, Science 300, 1384 (2003). 10.1126/science.1081572
-
(2003)
Science
, vol.300
, pp. 1384
-
-
Nitzan, A.1
Ratner, M.A.2
-
3
-
-
16244403960
-
-
10.1038/nmat1349
-
A. R. Rocha, V. M. García-suárez, S. W. Bailey, C. J. Lambert, J. Ferrer, and S. Sanvito, Nature Mater. 4, 335 (2005). 10.1038/nmat1349
-
(2005)
Nature Mater.
, vol.4
, pp. 335
-
-
Rocha, A.R.1
García-Suárez, V.M.2
Bailey, S.W.3
Lambert, C.J.4
Ferrer, J.5
Sanvito, S.6
-
4
-
-
0037192991
-
-
10.1103/PhysRevLett.88.176804
-
J. Reichert, R. Ochs, D. Beckmann, H. B. Weber, M. Mayor, and H. V. Löhneysen, Phys. Rev. Lett. 88, 176804 (2002). 10.1103/PhysRevLett.88. 176804
-
(2002)
Phys. Rev. Lett.
, vol.88
, pp. 176804
-
-
Reichert, J.1
Ochs, R.2
Beckmann, D.3
Weber, H.B.4
Mayor, M.5
Löhneysen, H.V.6
-
5
-
-
58049125361
-
-
10.1103/PhysRevB.78.233404
-
A. F. Takács, F. Witt, S. Schmaus, T. Balashov, M. Bowen, E. Beaurepaire, and W. Wulfhekel, Phys. Rev. B 78, 233404 (2008). 10.1103/PhysRevB.78.233404
-
(2008)
Phys. Rev. B
, vol.78
, pp. 233404
-
-
Takács, A.F.1
Witt, F.2
Schmaus, S.3
Balashov, T.4
Bowen, M.5
Beaurepaire, E.6
Wulfhekel, W.7
-
6
-
-
24644509732
-
-
10.1126/science.1113449
-
A. Zhao, Q. Li, L. Chen, H. Xiang, W. Wang, S. Pan, B. Wang, X. Xiao, J. Yang, J. G. Hou, and Q. Zhu, Science 309, 1542 (2005). 10.1126/science.1113449
-
(2005)
Science
, vol.309
, pp. 1542
-
-
Zhao, A.1
Li, Q.2
Chen, L.3
Xiang, H.4
Wang, W.5
Pan, S.6
Wang, B.7
Xiao, X.8
Yang, J.9
Hou, J.G.10
Zhu, Q.11
-
7
-
-
33747702246
-
-
10.1103/PhysRevLett.97.076806
-
G. Chiappe and E. Louis, Phys. Rev. Lett. 97, 076806 (2006). 10.1103/PhysRevLett.97.076806
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 076806
-
-
Chiappe, G.1
Louis, E.2
-
8
-
-
35648956200
-
-
10.1103/PhysRevB.76.155427
-
J. M. Aguiar-Hualde, G. Chiappe, E. Louis, and E. V. Anda, Phys. Rev. B 76, 155427 (2007). 10.1103/PhysRevB.76.155427
-
(2007)
Phys. Rev. B
, vol.76
, pp. 155427
-
-
Aguiar-Hualde, J.M.1
Chiappe, G.2
Louis, E.3
Anda, E.V.4
-
9
-
-
52149115773
-
-
10.1103/PhysRevLett.101.116602
-
C. Iacovita, M. V. Rastei, B. W. Heinrich, T. Brumme, J. Kortus, L. Limot, and J. P. Bucher, Phys. Rev. Lett. 101, 116602 (2008). 10.1103/PhysRevLett.101.116602
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 116602
-
-
Iacovita, C.1
Rastei, M.V.2
Heinrich, B.W.3
Brumme, T.4
Kortus, J.5
Limot, L.6
Bucher, J.P.7
-
10
-
-
34948844163
-
-
10.1103/PhysRevLett.99.146803
-
L. Chen, Z. Hu, A. Zhao, B. Wang, Y. Luo, J. Yang, and J. G. Hou, Phys. Rev. Lett. 99, 146803 (2007). 10.1103/PhysRevLett.99.146803
-
(2007)
Phys. Rev. Lett.
, vol.99
, pp. 146803
-
-
Chen, L.1
Hu, Z.2
Zhao, A.3
Wang, B.4
Luo, Y.5
Yang, J.6
Hou, J.G.7
-
12
-
-
56249143433
-
-
10.1103/PhysRevLett.101.197208
-
X. Chen, Y. S. Fu, S. H. Ji, T. Zhang, P. Cheng, X. C. Ma, X. L. Zou, W. H. Duan, J. F. Jia, and Q. K. Xue, Phys. Rev. Lett. 101, 197208 (2008). 10.1103/PhysRevLett.101.197208
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 197208
-
-
Chen, X.1
Fu, Y.S.2
Ji, S.H.3
Zhang, T.4
Cheng, P.5
Ma, X.C.6
Zou, X.L.7
Duan, W.H.8
Jia, J.F.9
Xue, Q.K.10
-
14
-
-
33744572650
-
-
10.1103/PhysRevLett.6.57;
-
J. Bardeen, Phys. Rev. Lett. 6, 57 (1961) 10.1103/PhysRevLett.6.57
-
(1961)
Phys. Rev. Lett.
, vol.6
, pp. 57
-
-
Bardeen, J.1
-
16
-
-
70349568754
-
-
10.1088/0953-8984/21/39/395502
-
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, Paolo Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
Baroni, S.2
Bonini, N.3
Calandra, M.4
Car, R.5
Cavazzoni, C.6
Ceresoli, D.7
Chiarotti, G.L.8
Cococcioni, M.9
Dabo, I.10
Dal Corso, A.11
De Gironcoli, S.12
Fabris, S.13
Fratesi, G.14
Gebauer, R.15
Gerstmann, U.16
Gougoussis, C.17
Kokalj, A.18
Lazzeri, M.19
Martin-Samos, L.20
Marzari, N.21
Mauri, F.22
Mazzarello, R.23
Paolini, S.24
Pasquarello, A.25
Paulatto, L.26
Sbraccia, C.27
Scandolo, S.28
Sclauzero, G.29
Seitsonen, A.P.30
Smogunov, A.31
Umari, P.32
Wentzcovitch, R.M.33
more..
-
17
-
-
77957557590
-
-
The LDA calculations were done using PWSCF QUANTUM ESPRESSO-4.0.5 package and the GGA+vdW was done by using ESPRESSO-4.2 package which includes the vdW Grimme implementation (Ref.). The calculation were performed on the CINES French computer facility
-
The LDA calculations were done using PWSCF QUANTUM ESPRESSO-4.0.5 package and the GGA + vdW was done by using ESPRESSO-4.2 package which includes the vdW Grimme implementation (Ref.). The calculation were performed on the CINES French computer facility, http://www.cines.fr, on a SGI Altix ICE supercomputer using Intel Quad-Core E5472 or X5560 with a 32 Gb memory per node. The operating system is a Linux 64 bits. The LAPACK and BLAS libraries are provided by the INTEL MKL LIBRARY.
-
-
-
-
18
-
-
10644250257
-
-
10.1103/PhysRev.136.B864;
-
P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964) 10.1103/PhysRev.136.B864
-
(1964)
Phys. Rev.
, vol.136
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
19
-
-
0042113153
-
-
10.1103/PhysRev.140.A1133
-
W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
21
-
-
0000824211
-
-
10.1103/PhysRevB.41.1227
-
A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990). 10.1103/PhysRevB.41.1227
-
(1990)
Phys. Rev. B
, vol.41
, pp. 1227
-
-
Rappe, A.M.1
Rabe, K.M.2
Kaxiras, E.3
Joannopoulos, J.D.4
-
22
-
-
77957556998
-
-
http://www.pwscf.org
-
-
-
-
23
-
-
26144450583
-
-
10.1103/PhysRevB.23.5048
-
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048
-
-
Perdew, J.P.1
Zunger, A.2
-
24
-
-
33750559983
-
-
10.1002/jcc.20495;
-
S. Grimme, J. Comput. Chem. 27, 1787 (2006) 10.1002/jcc.20495
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787
-
-
Grimme, S.1
-
25
-
-
65949118083
-
-
for the PWSCF implementation see, 10.1002/jcc.21112
-
for the PWSCF implementation see V. Barone, M. Casarin, D. Forrer, M. Pavone, M. Sambi, and A. Vittadini, J. Comput. Chem. 30, 934 (2009). 10.1002/jcc.21112
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 934
-
-
Barone, V.1
Casarin, M.2
Forrer, D.3
Pavone, M.4
Sambi, M.5
Vittadini, A.6
-
28
-
-
0142219835
-
-
10.1103/PhysRevLett.91.126402
-
H. Rydberg, M. Dion, N. Jacobson, E. Schroder, P. Hyldgaard, S. I. Simak, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 91, 126402 (2003). 10.1103/PhysRevLett.91.126402
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 126402
-
-
Rydberg, H.1
Dion, M.2
Jacobson, N.3
Schroder, E.4
Hyldgaard, P.5
Simak, S.I.6
Langreth, D.C.7
Lundqvist, B.I.8
-
29
-
-
67649535644
-
-
10.1088/1367-2630/11/5/053010
-
L. Romaner, D. Nabok, P. Puschnig, E. Zojer, and C. Ambrosch-Draxl, New J. Phys. 11, 053010 (2009). 10.1088/1367-2630/11/5/053010
-
(2009)
New J. Phys.
, vol.11
, pp. 053010
-
-
Romaner, L.1
Nabok, D.2
Puschnig, P.3
Zojer, E.4
Ambrosch-Draxl, C.5
-
31
-
-
0037171091
-
-
the calculation are done using the SIESTA code, see 10.1088/0953-8984/14/ 11/302
-
the calculation are done using the SIESTA code, see J. M. Soler, E. Artacho, J. D. Gale, A. Garca, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002). 10.1088/0953-8984/14/11/302
-
(2002)
J. Phys.: Condens. Matter
, vol.14
, pp. 2745
-
-
Soler, J.M.1
Artacho, E.2
Gale, J.D.3
Garca, A.4
Junquera, J.5
Ordejón, P.6
Sánchez-Portal, D.7
-
32
-
-
16444378435
-
-
10.1063/1.1747632;
-
P. O. Löwdin, J. Chem. Phys. 18, 365 (1950) 10.1063/1.1747632
-
(1950)
J. Chem. Phys.
, vol.18
, pp. 365
-
-
Löwdin, P.O.1
-
33
-
-
84926780935
-
-
10.1080/00018735600101155
-
P. O. Löwdin, Adv. Phys. 5, 1 (1966). 10.1080/00018735600101155
-
(1966)
Adv. Phys.
, vol.5
, pp. 1
-
-
Löwdin, P.O.1
-
34
-
-
33646738424
-
-
10.1103/PhysRevLett.96.196806
-
G. Heimel, L. Romaner, J. L. Brédas, and E. Zojer, Phys. Rev. Lett. 96, 196806 (2006). 10.1103/PhysRevLett.96.196806
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 196806
-
-
Heimel, G.1
Romaner, L.2
Brédas, J.L.3
Zojer, E.4
-
35
-
-
35548932867
-
-
10.1103/PhysRevLett.99.176401
-
P. Sony, P. Puschnig, D. Nabok, and C. Ambrosch-Draxl, Phys. Rev. Lett. 99, 176401 (2007). 10.1103/PhysRevLett.99.176401
-
(2007)
Phys. Rev. Lett.
, vol.99
, pp. 176401
-
-
Sony, P.1
Puschnig, P.2
Nabok, D.3
Ambrosch-Draxl, C.4
-
39
-
-
0041309579
-
-
10.1103/PhysRevLett.90.246103
-
A. Michaelides, P. Hu, M.-H. Lee, A. Alavi, and D. A. King, Phys. Rev. Lett. 90, 246103 (2003). 10.1103/PhysRevLett.90.246103
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 246103
-
-
Michaelides, A.1
Hu, P.2
Lee, M.-H.3
Alavi, A.4
King, D.A.5
|