- BARYTOCALCITE - BaCa(CO3)2
Dielectric Properties
We define:
- The Born effective charges, also called dynamical charges, are tensors that correspond to the energy derivative with respect to atomic displacements and electric fields or, equivalently, to the change in atomic force due to an electric field: The sum of the Born effective charges of all nuclei in one cell must vanish, element by element, along each of the three directions of the space.
- The dielectric tensors are the energy derivative with respect to two electric fields. They also relate the induced polarization to the external electric field.
Born effective charges (Z):
| Ba: | 2.4212 | 0.0000 | -0.2218 |
| 0.0000 | 2.8081 | 0.0000 | |
| -0.0815 | -0.0000 | 2.5831 | |
| Eig. Value: | 2.3303 | 2.8081 | 2.6741 |
| Ca: | 2.5544 | -0.0000 | -0.0083 |
| -0.0000 | 2.3662 | -0.0000 | |
| -0.2159 | 0.0000 | 2.5041 | |
| Eig. Value: | 2.6441 | 2.3662 | 2.4144 |
| C: | 2.0290 | -0.0000 | -1.2586 |
| -0.0000 | 3.1346 | -0.0001 | |
| -1.4904 | -0.0001 | 1.2156 | |
| Eig. Value: | 3.0557 | 3.1346 | 0.1889 |
| C: | 0.8091 | 0.0001 | -0.9991 |
| 0.0001 | 3.1177 | -0.0001 | |
| -0.9263 | -0.0000 | 2.5390 | |
| Eig. Value: | 0.3798 | 3.1177 | 2.9682 |
| O: | -1.6744 | -0.0001 | 0.6444 |
| -0.0001 | -1.3274 | 0.0000 | |
| 0.7301 | 0.0000 | -1.5681 | |
| Eig. Value: | -2.3106 | -1.3274 | -0.9319 |
| O: | -1.3518 | -0.4506 | 0.3247 |
| -0.4580 | -2.2446 | 0.2113 | |
| 0.3772 | 0.2417 | -1.1658 | |
| Eig. Value: | -0.8864 | -2.5252 | -1.3506 |
| O: | -1.3519 | 0.4507 | 0.3248 |
| 0.4581 | -2.2445 | -0.2113 | |
| 0.3772 | -0.2417 | -1.1658 | |
| Eig. Value: | -0.8864 | -2.5252 | -1.3506 |
| O: | -1.0850 | -0.0001 | 0.5550 |
| -0.0001 | -1.1879 | 0.0001 | |
| 0.5704 | 0.0000 | -2.2592 | |
| Eig. Value: | -0.8589 | -1.1879 | -2.4854 |
| O: | -1.1753 | -0.2483 | 0.3194 |
| -0.1972 | -2.2112 | 0.4798 | |
| 0.3295 | 0.4176 | -1.3413 | |
| Eig. Value: | -0.9130 | -2.4872 | -1.3277 |
| O: | -1.1753 | 0.2483 | 0.3195 |
| 0.1972 | -2.2110 | -0.4798 | |
| 0.3296 | -0.4176 | -1.3415 | |
| Eig. Value: | -0.9130 | -2.4871 | -1.3277 |
| Ba: | 2.4212 | -0.0000 | -0.2218 |
| -0.0000 | 2.8081 | -0.0000 | |
| -0.0815 | 0.0000 | 2.5831 | |
| Eig. Value: | 2.3303 | 2.8081 | 2.6741 |
| Ca: | 2.5544 | 0.0000 | -0.0083 |
| 0.0000 | 2.3662 | 0.0000 | |
| -0.2159 | -0.0000 | 2.5041 | |
| Eig. Value: | 2.6441 | 2.3662 | 2.4144 |
| C: | 2.0290 | 0.0000 | -1.2586 |
| 0.0000 | 3.1346 | 0.0001 | |
| -1.4904 | 0.0001 | 1.2156 | |
| Eig. Value: | 3.0557 | 3.1346 | 0.1889 |
| C: | 0.8091 | -0.0001 | -0.9991 |
| -0.0001 | 3.1177 | 0.0001 | |
| -0.9263 | 0.0000 | 2.5390 | |
| Eig. Value: | 0.3798 | 3.1177 | 2.9682 |
| O: | -1.6744 | 0.0001 | 0.6444 |
| 0.0001 | -1.3274 | -0.0000 | |
| 0.7301 | -0.0000 | -1.5681 | |
| Eig. Value: | -2.3106 | -1.3274 | -0.9319 |
| O: | -1.3518 | 0.4506 | 0.3247 |
| 0.4580 | -2.2446 | -0.2113 | |
| 0.3772 | -0.2417 | -1.1658 | |
| Eig. Value: | -0.8864 | -2.5252 | -1.3506 |
| O: | -1.3519 | -0.4507 | 0.3248 |
| -0.4581 | -2.2445 | 0.2113 | |
| 0.3772 | 0.2417 | -1.1658 | |
| Eig. Value: | -0.8864 | -2.5252 | -1.3506 |
| O: | -1.0850 | 0.0001 | 0.5550 |
| 0.0001 | -1.1879 | -0.0001 | |
| 0.5704 | -0.0000 | -2.2592 | |
| Eig. Value: | -0.8589 | -1.1879 | -2.4854 |
| O: | -1.1753 | 0.2483 | 0.3194 |
| 0.1972 | -2.2112 | -0.4798 | |
| 0.3295 | -0.4176 | -1.3413 | |
| Eig. Value: | -0.9130 | -2.4872 | -1.3277 |
| O: | -1.1753 | -0.2483 | 0.3195 |
| -0.1972 | -2.2110 | 0.4798 | |
| 0.3296 | 0.4176 | -1.3415 | |
| Eig. Value: | -0.9130 | -2.4871 | -1.3277 |
| Atom type | X | Y | Z |
Dielectric tensors:
| X | Y | Z | |
| Ɛ∞: | 2.6731 | 0.0000 | 0.0000 |
| 0.0000 | 3.0406 | 0.0000 | |
| 0.0000 | 0.0000 | 2.7795 | |
| Eig. Value: | 2.6731 | 3.0406 | 2.7795 |
| Refractive index (N): | 1.6350 | 0.0000 | 0.0000 |
| 0.0000 | 1.7437 | 0.0000 | |
| 0.0000 | 0.0000 | 1.6672 | |
| Eig. Value: | 1.6350 | 1.7437 | 1.6672 |
| Ɛ0: | 0.0000 | 0.0000 | 0.0000 |
| 0.0000 | 0.0000 | 0.0000 | |
| 0.0000 | 0.0000 | 0.0000 | |
| Eig. Value: | 0.0000 | 0.0000 | 0.0000 |