-
1
-
-
0031865265
-
-
AMMIAY 0003-004X
-
I. I. Mazin, Y. Fei, R. Dawns, and R. Cohen, Am. Mineral. AMMIAY 0003-004X 83, 451 (1998).
-
(1998)
Am. Mineral.
, vol.83
, pp. 451
-
-
Mazin, I.I.1
Fei, Y.2
Dawns, R.3
Cohen, R.4
-
2
-
-
4143115975
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.81.1027
-
Z. Fang, K. Terakura, H. Sawada, T. Miyazaki, and I. Solovyev, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81.1027 81, 1027 (1998).
-
(1998)
Phys. Rev. Lett.
, vol.81
, pp. 1027
-
-
Fang, Z.1
Terakura, K.2
Sawada, H.3
Miyazaki, T.4
Solovyev, I.5
-
3
-
-
0034900097
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.64.024403
-
J. E. Pask, D. J. Singh, I. I. Mazin, C. S. Hellberg, and J. Kortus, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.024403 64, 024403 (2001).
-
(2001)
Phys. Rev. B
, vol.64
, pp. 024403
-
-
Pask, J.E.1
Singh, D.J.2
Mazin, I.I.3
Hellberg, C.S.4
Kortus, J.5
-
4
-
-
26144461772
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.30.4734
-
K. Terakura, T. Oguchi, A. R. Williams, and J. Kübler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.30.4734 30, 4734 (1984).
-
(1984)
Phys. Rev. B
, vol.30
, pp. 4734
-
-
Terakura, K.1
Oguchi, T.2
Williams, A.R.3
Kübler, J.4
-
5
-
-
34347376661
-
-
arXiv:cond-mat/0605430 (unpublished).
-
D. Kasinathan, J. Kuneš, K. Koepernik, C. V. Diaconu, R. L. Martin, I. Prodan, G. E. Scuseria, N. Spaldin, L. Petit, T. C. Schulthess, and W. E. Pickett, arXiv:cond-mat/0605430 (unpublished).
-
-
-
Kasinathan, D.1
Kuneš, J.2
Koepernik, K.3
Diaconu, C.V.4
Martin, R.L.5
Prodan, I.6
Scuseria, G.E.7
Spaldin, N.8
Petit, L.9
Schulthess, T.C.10
Pickett, W.E.11
-
6
-
-
0030621135
-
-
SCIEAS 0036-8075 10.1126/science.275.5300.654
-
R. E. Cohen, I. I. Mazin, and D. G. Isaak, Science SCIEAS 0036-8075 10.1126/science.275.5300.654 275, 654 (1997).
-
(1997)
Science
, vol.275
, pp. 654
-
-
Cohen, R.E.1
Mazin, I.I.2
Isaak, D.G.3
-
7
-
-
0013095501
-
-
JAPIAU 0021-8979 10.1063/1.373045
-
T. Kondo, T. Yagi, Y. Syono, Y. Noguchi, T. Atou, T. Kikegawa, and O. Shimomura, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.373045 87, 4153 (2000).
-
(2000)
J. Appl. Phys.
, vol.87
, pp. 4153
-
-
Kondo, T.1
Yagi, T.2
Syono, Y.3
Noguchi, Y.4
Atou, T.5
Kikegawa, T.6
Shimomura, O.7
-
8
-
-
18044386565
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.94.115502
-
C. S. Yoo, B. Maddox, J.-H. P. Klepeis, V. Iota, W. Evans, A. McMahan, M. Y. Hu, P. Chow, M. Somayazulu, D. Hausermann, R. T. Scalettar, and W. E. Pickett, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.115502 94, 115502 (2005).
-
(2005)
Phys. Rev. Lett.
, vol.94
, pp. 115502
-
-
Yoo, C.S.1
Maddox, B.2
Klepeis, J.-H.P.3
Iota, V.4
Evans, W.5
McMahan, A.6
Hu, M.Y.7
Chow, P.8
Somayazulu, M.9
Hausermann, D.10
Scalettar, R.T.11
Pickett, W.E.12
-
9
-
-
42749098512
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.69.220101
-
J. R. Patterson, C. M. Aracne, D. D. Jackson, V. Malba, S. T. Weir, P. A. Baker, and Y. K. Vohra, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69. 220101 69, 220101 (R) (2004).
-
(2004)
Phys. Rev. B
, vol.69
, pp. 220101
-
-
Patterson, J.R.1
Aracne, C.M.2
Jackson, D.D.3
Malba, V.4
Weir, S.T.5
Baker, P.A.6
Vohra, Y.K.7
-
10
-
-
0037436825
-
-
CHPLBC 0009-2614 10.1016/S0009-2614(03)00128-3
-
L. Wagner and L. Mitas, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(03)00128-3 370, 412 (2003).
-
(2003)
Chem. Phys. Lett.
, vol.370
, pp. 412
-
-
Wagner, L.1
Mitas, L.2
-
11
-
-
33846423125
-
-
JCPSA6 0021-9606 10.1063/1.2428294
-
L. K. Wagner and L. Mitas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2428294 126, 034105 (2007).
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 034105
-
-
Wagner, L.K.1
Mitas, L.2
-
12
-
-
0000549623
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.26.1738
-
S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.1738 26, 1738 (1982).
-
(1982)
Phys. Rev. B
, vol.26
, pp. 1738
-
-
Louie, S.G.1
Froyen, S.2
Cohen, M.L.3
-
13
-
-
0001042310
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.53.10685
-
J.-H. Cho and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.10685 53, 10685 (1996).
-
(1996)
Phys. Rev. B
, vol.53
, pp. 10685
-
-
Cho, J.-H.1
Scheffler, M.2
-
14
-
-
0011236321
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
-
G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758
-
-
Kresse, G.1
Joubert, D.2
-
15
-
-
33144467387
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.73.035404
-
A. Kiejna, G. Kresse, J. Rogal, A. De Sarkar, K. Reuter, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.035404 73, 035404 (2006).
-
(2006)
Phys. Rev. B
, vol.73
, pp. 035404
-
-
Kiejna, A.1
Kresse, G.2
Rogal, J.3
De Sarkar, A.4
Reuter, K.5
Scheffler, M.6
-
16
-
-
34347397097
-
-
P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, an augmented plane wave+local orbitals program for calculating crystal properties, Techn. Universität Wien, Austria, 2001.
-
(2001)
-
-
Blaha, P.1
Schwarz, K.2
Madsen, G.K.H.3
Kvasnicka, D.4
Luitz, J.5
-
17
-
-
34347398390
-
-
Y. Lee (private communication);
-
-
-
Lee, Y.1
-
18
-
-
0034668526
-
-
see also PRBMDO 0163-1829 10.1103/PhysRevB.62.13347
-
see also Y. Lee, P. R. C. Kent, M. D. Towler, R. J. Needs, and G. Rajagopal, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.13347 62, 13347 (2000) for large-core version of these pseudopotentials.
-
(2000)
Phys. Rev. B
, vol.62
, pp. 13347
-
-
Lee, Y.1
Kent, P.R.C.2
Towler, M.D.3
Needs, R.J.4
Rajagopal, G.5
-
19
-
-
36549092018
-
-
JCPSA6 0021-9606 10.1063/1.452288
-
M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.452288 86, 866 (1987).
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 866
-
-
Dolg, M.1
Wedig, U.2
Stoll, H.3
Preuss, H.4
-
20
-
-
1942451474
-
-
University of Torino, Torino
-
V. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. Bush, P. D'Arco, and M. Llunell, CRYSTAL2003 User's Manual (University of Torino, Torino, 2003).
-
(2003)
CRYSTAL2003 User's Manual
-
-
Saunders, V.1
Dovesi, R.2
Roetti, C.3
Orlando, R.4
Zicovich-Wilson, C.M.5
Harrison, N.M.6
Doll, K.7
Civalleri, B.8
Bush, I.9
D'Arco, P.10
Llunell, M.11
-
24
-
-
0000511630
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.60.14132
-
D. Porezag, M. R. Pederson, and A. Y. Liu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.14132 60, 14132 (1999).
-
(1999)
Phys. Rev. B
, vol.60
, pp. 14132
-
-
Porezag, D.1
Pederson, M.R.2
Liu, A.Y.3
-
25
-
-
3042552406
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.63.125121
-
E. Engel, A. Höck, and S. Varga, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.125121 63, 125121 (2001).
-
(2001)
Phys. Rev. B
, vol.63
, pp. 125121
-
-
Engel, E.1
Höck, A.2
Varga, S.3
-
26
-
-
36549093467
-
-
JCPSA6 0021-9606 10.1063/1.452110
-
M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.452110 86, 2123 (1987).
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 2123
-
-
Dolg, M.1
Wedig, U.2
Stoll, H.3
Preuss, H.4
-
27
-
-
84893169025
-
-
JCCHDD 0192-8651 10.1002/jcc.540141112
-
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540141112 14, 1347 (1993).
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
29
-
-
4243540796
-
-
TCHAAM 0040-5744 10.1007/BF01114922
-
R. Pou-Amérigo, M. Merchán, I. Nebot-Gil, P.-O. Widmark, and B. O. Roos, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01114922 92, 149 (1995).
-
(1995)
Theor. Chim. Acta
, vol.92
, pp. 149
-
-
Pou-Amérigo, R.1
Merchán, M.2
Nebot-Gil, I.3
Widmark, P.-O.4
Roos, B.O.5
-
32
-
-
0000747290
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.59.762
-
Z. Fang, I. V. Solovyev, H. Sawada, and K. Terakura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.762 59, 762 (1999).
-
(1999)
Phys. Rev. B
, vol.59
, pp. 762
-
-
Fang, Z.1
Solovyev, I.V.2
Sawada, H.3
Terakura, K.4
-
33
-
-
0242352656
-
-
JCPSA6 0021-9606 10.1063/1.1609399
-
V. Cocula, F. Starrost, S. C. Watson, and E. A. Carter, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1609399 119, 7659 (2003).
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 7659
-
-
Cocula, V.1
Starrost, F.2
Watson, S.C.3
Carter, E.A.4
-
34
-
-
0001172587
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.58.R13309
-
S. C. Watson and E. A. Carter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.R13309 58, R13309 (1998).
-
(1998)
Phys. Rev. B
, vol.58
, pp. 13309
-
-
Watson, S.C.1
Carter, E.A.2
-
35
-
-
0034907120
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.63.172420
-
I. G. Batyrev, J.-H. Cho, and L. Kleinman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.172420 63, 172420 (2001).
-
(2001)
Phys. Rev. B
, vol.63
, pp. 172420
-
-
Batyrev, I.G.1
Cho, J.-H.2
Kleinman, L.3
-
37
-
-
1642311209
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.69.052404
-
V. Cocula and E. A. Carter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.052404 69, 052404 (2004).
-
(2004)
Phys. Rev. B
, vol.69
, pp. 052404
-
-
Cocula, V.1
Carter, E.A.2
-
38
-
-
29744439677
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.72.237101
-
G. Kresse, P. Blaha, J. L. F. Da Silva, and M. V. Ganduglia-Pirovano, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.237101 72, 237101 (2005).
-
(2005)
Phys. Rev. B
, vol.72
, pp. 237101
-
-
Kresse, G.1
Blaha, P.2
Da Silva, J.L.F.3
Ganduglia-Pirovano, M.V.4
-
39
-
-
29744439677
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.72.237102
-
S. Fabris, S. de Gironcoli, S. Baroni, G. Vicario, and G. Balducci, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.237102 72, 237102 (2005).
-
(2005)
Phys. Rev. B
, vol.72
, pp. 237102
-
-
Fabris, S.1
De Gironcoli, S.2
Baroni, S.3
Vicario, G.4
Balducci, G.5
-
40
-
-
20544463457
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.41.7892
-
D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892
-
-
Vanderbilt, D.1
-
41
-
-
25744460922
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
-
P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953
-
-
Blöchl, P.E.1
|