Ti_8-6411(31d)G_baranek_2013 Basis-Sets:
Ti_8-6411(31d)G_baranek_2013_BaTiO3
22 7 0 0 8 2. 1. 225338 0.000228 32315 0.001929 6883.61 0.011100 1802.14 0.05 543.063 0.17010 187.549 0.369 73.2133 0.4033 30.3718 0.1445 0 1 6 8. 1. 554.042 -0.0059 0.0085 132.525 -0.0683 0.0603 43.6801 -0.1245 0.2124 17.2243 0.2532 0.3902 7.2248 0.6261 0.4097 2.4117 0.282 0.2181 0 1 4 8. 1. 24.4975 0.0175 -0.0207 11.4772 -0.2277 -0.0653 4.4653 -0.7946 0.1919 1.8904 1.0107 1.3778 0 1 1 4. 1. 0.807363556283 1. 1. 0 1 1 0. 1. 0.339249226927 1. 1. 0 3 3 0. 1. 8.84510207254 0.150823763226 2.73393052121 0.397241364052 1.11345677732 0.535341075348 0 3 1 0. 1. 0.400775770674 1. Developed for BaTiO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites" Phase Transitions: A Multinational Journal, 2013 81 1069-1084
Ti_8-6411(31d)G_baranek_2013_GeTiO3
22 7
0 0 8 2. 1.
225338 0.000228
32315 0.001929
6883.61 0.011100
1802.14 0.05
543.063 0.17010
187.549 0.369
73.2133 0.4033
30.3718 0.1445
0 1 6 8. 1.
554.042 -0.0059 0.0085
132.525 -0.0683 0.0603
43.6801 -0.1245 0.2124
17.2243 0.2532 0.3902
7.2248 0.6261 0.4097
2.4117 0.282 0.2181
0 1 4 8. 1.
24.4975 0.0175 -0.0207
11.4772 -0.2277 -0.0653
4.4653 -0.7946 0.1919
1.8904 1.0107 1.3778
0 1 1 2. 1.
0.804800 1. 1.
0 1 1 0. 1.
0.334279 1. 1.
0 3 3 2. 1.
8.852388 0.152486
2.736845 0.402340
1.120610 0.531834
0 3 1 0. 1.
0.399621 1.
Developed for GeTiO3
G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites"
(2014)
Ti_8-6411(31d)G_baranek_2013_PbTiO3
22 7
0 0 8 2. 1.
225338 0.000228
32315 0.001929
6883.61 0.011100
1802.14 0.05
543.063 0.17010
187.549 0.369
73.2133 0.4033
30.3718 0.1445
0 1 6 8. 1.
554.042 -0.0059 0.0085
132.525 -0.0683 0.0603
43.6801 -0.1245 0.2124
17.2243 0.2532 0.3902
7.2248 0.6261 0.4097
2.4117 0.282 0.2181
0 1 4 8. 1.
24.4975 0.0175 -0.0207
11.4772 -0.2277 -0.0653
4.4653 -0.7946 0.1919
1.8904 1.0107 1.3778
0 1 1 2. 1.
0.803 1. 1.
0 1 1 0. 1.
0.322 1. 1.
0 3 3 2. 1.
9.916 0.15
3.031 0.434
1.17 0.657
0 3 1 0. 1.
0.405 1.
Developed for PbTiO3
G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"First-principles study of the mechanisms of the pressure-induced
dielectric anomalies in ferroelectric perovskites"
Phase Transitions: A Multinational Journal, 2013 81 1069-1084
Ti_8-6411(31d)G_baranek_2013_SnTiO3
22 7 0 0 8 2. 1. 225338 0.000228 32315 0.001929 6883.61 0.011100 1802.14 0.05 543.063 0.17010 187.549 0.369 73.2133 0.4033 30.3718 0.1445 0 1 6 8. 1. 554.042 -0.0059 0.0085 132.525 -0.0683 0.0603 43.6801 -0.1245 0.2124 17.2243 0.2532 0.3902 7.2248 0.6261 0.4097 2.4117 0.282 0.2181 0 1 4 8. 1. 24.4975 0.0175 -0.0207 11.4772 -0.2277 -0.0653 4.4653 -0.7946 0.1919 1.8904 1.0107 1.3778 0 1 1 2. 1. 0.788747399992 1. 1. 0 1 1 0. 1. 0.275111099997 1. 1. 0 3 3 2. 1. 9.9747421 0.128929899824 2.71775379997 0.434785399976 0.946926000048 0.496748400068 0 3 1 0. 1. 0.37296630005 1. Developed for SnTiO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)