-
1
-
-
0001470124
-
-
PLRBAQ 1098-0121 10.1103/PhysRevB.46.14419
-
C. Mailhiot, L. H. Yang, and A. K. McMahan, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.46.14419 46, 14419 (1992).
-
(1992)
Phys. Rev. B
, vol.46
, pp. 14419
-
-
Mailhiot, C.1
Yang, L.H.2
McMahan, A.K.3
-
2
-
-
3342954729
-
-
1476-1122 10.1038/nmat1146
-
M. I. Eremets, A. G. Gavriliuk, I. A. Trojan, D. A. Dzivenko, and R. Boehler, Nat. Mater. 1476-1122 10.1038/nmat1146 3, 558 (2004).
-
(2004)
Nat. Mater.
, vol.3
, pp. 558
-
-
Eremets, M.I.1
Gavriliuk, A.G.2
Trojan, I.A.3
Dzivenko, D.A.4
Boehler, R.5
-
3
-
-
0035589807
-
-
ZAACAB 0044-2313 10.1002/1521-3749(200105)627:5%3C809::AID-ZAAC809%3E3.0. CO;2-J
-
B. Albert and K. Schmitt, Z. Anorg. Allg. Chem. ZAACAB 0044-2313 10.1002/1521-3749(200105)627:5%3C809::AID-ZAAC809%3E3.0.CO;2-J 627, 809 (2001).
-
(2001)
Z. Anorg. Allg. Chem.
, vol.627
, pp. 809
-
-
Albert, B.1
Schmitt, K.2
-
4
-
-
77957561279
-
-
PLRBAQ 1098-0121 10.1103/PhysRevB.82.094506
-
N. Hamaya, M. Ishizuka, S. Onoda, J. Guishan, A. Ohmura, and K. Shimizu, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.82.094506 82, 094506 (2010).
-
(2010)
Phys. Rev. B
, vol.82
, pp. 094506
-
-
Hamaya, N.1
Ishizuka, M.2
Onoda, S.3
Guishan, J.4
Ohmura, A.5
Shimizu, K.6
-
5
-
-
0040731600
-
-
JCPSA6 0021-9606 10.1063/1.1747954
-
R. C. Lord and E. Nielsen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1747954 19, 1 (1951).
-
(1951)
J. Chem. Phys.
, vol.19
, pp. 1
-
-
Lord, R.C.1
Nielsen, E.2
-
7
-
-
0042113153
-
-
PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
-
W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
8
-
-
0036827661
-
First-principles computation of material properties: The ABINIT software project
-
DOI 10.1016/S0927-0256(02)00325-7, PII S0927025602003257
-
X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D. C. Allan, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02)00325-7 25, 478 (2002). (Pubitemid 35251749)
-
(2002)
Computational Materials Science
, vol.25
, Issue.3
, pp. 478-492
-
-
Gonze, X.1
Beuken, J.-M.2
Caracas, R.3
Detraux, F.4
Fuchs, M.5
Rignanese, G.-M.6
Sindic, L.7
Verstraete, M.8
Zerah, G.9
Jollet, F.10
Torrent, M.11
Roy, A.12
Mikami, M.13
Ghosez, Ph.14
Raty, J.-Y.15
Allan, D.C.16
-
9
-
-
33645426115
-
-
PLRBAQ 1098-0121 10.1103/PhysRevB.43.1993
-
N. Troullier and J. L. Martins, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991).
-
(1991)
Phys. Rev. B
, vol.43
, pp. 1993
-
-
Troullier, N.1
Martins, J.L.2
-
10
-
-
12844286241
-
-
PLRBAQ 1098-0121 10.1103/PhysRevB.47.558
-
G. Kresse and J. Hafner, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993).
-
(1993)
Phys. Rev. B
, vol.47
, pp. 558
-
-
Kresse, G.1
Hafner, J.2
-
11
-
-
0011236321
-
-
PLRBAQ 1098-0121 10.1103/PhysRevB.59.1758
-
G. Kresse and D. Joubert, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758
-
-
Kresse, G.1
Joubert, D.2
-
13
-
-
33744691386
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.45.566
-
D. M. Ceperley and B. I. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980);
-
(1980)
Phys. Rev. Lett.
, vol.45
, pp. 566
-
-
Ceperley, D.M.1
Alder, B.I.2
-
14
-
-
26144450583
-
-
parametrized by, 1098-0121 10.1103/PhysRevB.23.5048
-
parametrized by J. P. Perdew and A. Zunger, Phys. Rev. B 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048
-
-
Perdew, J.P.1
Zunger, A.2
-
15
-
-
0037458399
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.90.075503
-
R. Martoňák, A. Laio, and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.075503 90, 075503 (2003).
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 075503
-
-
Martoňák, R.1
Laio, A.2
Parrinello, M.3
-
16
-
-
33746609016
-
2 from classical and ab initio metadynamics
-
DOI 10.1038/nmat1696, PII NMAT1696
-
R. Martoňák, D. Donadio, A. R. Oganov, and M. Parrinello, Nat. Mater. 1476-1122 10.1038/nmat1696 5, 623 (2006). (Pubitemid 44157678)
-
(2006)
Nature Materials
, vol.5
, Issue.8
, pp. 623-626
-
-
Martonak, R.1
Donadio, D.2
Oganov, A.R.3
Parrinello, M.4
-
18
-
-
60149096355
-
-
0028-0836 10.1038/nature07736
-
A. R. Oganov, J. Chen, C. Gatti, Y. Ma, Y. Ma, C. W. Glass, Z. Liu, T. Yu, O. O. Kurakevych, and V. L. Solozhenko, Nature 0028-0836 10.1038/nature07736 457, 863 (2009).
-
(2009)
Nature
, vol.457
, pp. 863
-
-
Oganov, A.R.1
Chen, J.2
Gatti, C.3
Ma, Y.4
Ma, Y.5
Glass, C.W.6
Liu, Z.7
Yu, T.8
Kurakevych, O.O.9
Solozhenko, V.L.10
-
19
-
-
65549109295
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.102.185501
-
E. Yu. Zarechnaya, L. Dubrovinsky, N. Dubrovinskaia, Y. Filinchuk, D. Chernyshov, V. Dimitriev, N. Miyajima, A. El Goresy, H. F. Braun, S. Van Smaalen, I. Kantor, A. Kantor, V. Prakapenka, M. Hanfland, A. S. Mikhaylushkin, I. A. Abrikosov, and S. I. Simak, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.185501 102, 185501 (2009).
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 185501
-
-
Yu. Zarechnaya, E.1
Dubrovinsky, L.2
Dubrovinskaia, N.3
Filinchuk, Y.4
Chernyshov, D.5
Dimitriev, V.6
Miyajima, N.7
El Goresy, A.8
Braun, H.F.9
Van Smaalen, S.10
Kantor, I.11
Kantor, A.12
Prakapenka, V.13
Hanfland, M.14
Mikhaylushkin, A.S.15
Abrikosov, I.A.16
Simak, S.I.17
-
21
-
-
42549100716
-
Influence of temperature and anisotropic pressure on the phase transitions in α-cristobalite
-
DOI 10.1103/PhysRevLett.100.165502
-
D. Donadio, R. Martoňák, P. Raiteri, and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.165502 100, 165502 (2008). (Pubitemid 351585529)
-
(2008)
Physical Review Letters
, vol.100
, Issue.16
, pp. 165502
-
-
Donadio, D.1
Martonak, R.2
Raiteri, P.3
Parrinello, M.4
-
22
-
-
43249123138
-
Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential
-
DOI 10.1103/PhysRevLett.100.185501
-
J. Behler, R. Martoňák, D. Donadio, and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.185501 100, 185501 (2008). (Pubitemid 351654650)
-
(2008)
Physical Review Letters
, vol.100
, Issue.18
, pp. 185501
-
-
Behler, J.1
Martonak, R.2
Donadio, D.3
Parrinello, M.4
-
23
-
-
65949101472
-
-
JCPSA6 0021-9606 10.1063/1.3139060
-
J. Sun, D.D. Klug, and R. Martoňák, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3139060 130, 194512 (2009).
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 194512
-
-
Sun, J.1
Klug, D.D.2
Martoňák, R.3
-
24
-
-
65949099498
-
-
PNASA6 0027-8424 10.1073/pnas.0812624106
-
J. Sun, D.D. Klug, R. Martoňák, J.A. Montoya, M.S. Lee, S. Scandolo, and E. Tosatti, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.0812624106 106, 6077 (2009).
-
(2009)
Proc. Natl. Acad. Sci. USA
, vol.106
, pp. 6077
-
-
Sun, J.1
Klug, D.D.2
Martoňák, R.3
Montoya, J.A.4
Lee, M.S.5
Scandolo, S.6
Tosatti, E.7
-
25
-
-
68849132113
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.103.055503
-
Y. Yao, D.D. Klug, J. Sun, and R. Martoňák, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.055503 103, 055503 (2009).
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 055503
-
-
Yao, Y.1
Klug, D.D.2
Sun, J.3
Martoňák, R.4
-
27
-
-
79951514860
-
-
EPJBFY 1434-6028 10.1140/epjb/e2010-10763-x
-
R. Martoňák, Eur. Phys. J. B EPJBFY 1434-6028 10.1140/epjb/e2010-10763-x 79, 241 (2011).
-
(2011)
Eur. Phys. J. B
, vol.79
, pp. 241
-
-
Martoňák, R.1
-
28
-
-
0010189032
-
-
JCCHDD 0192-8651 10.1002/(SICI)1096-987X(19961130)17:15%3C1696::AID- JCC2%3E3.0.CO;2-K
-
S. D. Williams, W. Harper, G. Mamantov, L. J. Tortorelli, and G. Shankle, J. Comput. Chem. JCCHDD 0192-8651 10.1002/(SICI)1096-987X(19961130)17: 15%3C1696::AID-JCC2%3E3.0.CO;2-K 17, 1696 (1996).
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 1696
-
-
Williams, S.D.1
Harper, W.2
Mamantov, G.3
Tortorelli, L.J.4
Shankle, G.5
-
30
-
-
36849123100
-
-
JCPSA6 0021-9606 10.1063/1.1731798
-
A. S. Balchan and H. G. Drickamer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1731798 34, 1948 (1961).
-
(1961)
J. Chem. Phys.
, vol.34
, pp. 1948
-
-
Balchan, A.S.1
Drickamer, H.G.2
-
31
-
-
0035854455
-
Superconductivity in boron
-
DOI 10.1126/science.1062286
-
M. I. Eremets, V. V. Struzkhin, H. Mao, and R. J. Hemley, Science SCIEAS 0036-8075 10.1126/science.1062286 293, 272 (2001). (Pubitemid 32694737)
-
(2001)
Science
, vol.293
, Issue.5528
, pp. 272-274
-
-
Eremets, M.I.1
Struzhkin, V.V.2
Mao, H.-K.3
Hemley, R.J.4
-
32
-
-
0037049659
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.89.245501
-
D. N. Sanz, P. Loubeyre, and M. Mezouar, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.245501 89, 245501 (2002).
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 245501
-
-
Sanz, D.N.1
Loubeyre, P.2
Mezouar, M.3
-
36
-
-
21144475938
-
-
JUPSAU 0031-9015 10.1143/JPSJ.61.3853
-
K. Shimizu, N. Tamitani, N. Takeshita, M. Ishizuka, K. Amaya, and S. Endo, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.61.3853 61, 3853 (1992).
-
(1992)
J. Phys. Soc. Jpn.
, vol.61
, pp. 3853
-
-
Shimizu, K.1
Tamitani, N.2
Takeshita, N.3
Ishizuka, M.4
Amaya, K.5
Endo, S.6
|