- CALCIBORITE
- CaB2O4
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):
| Ca: | 2.2797 | 0.0686 | 0.0076 |
| 0.0892 | 2.2611 | 0.0052 |
| 0.0017 | -0.0073 | 2.2944 |
| Eig. Value: | 2.3500 | 2.1909 | 2.2944 |
| B: | 2.2431 | -0.9440 | 0.0262 |
| -0.9585 | 1.2892 | 0.0251 |
| 0.0235 | 0.0458 | 2.3960 |
| Eig. Value: | 2.8302 | 0.7009 | 2.3971 |
| B: | 2.5164 | 0.0405 | -0.1540 |
| 0.0060 | 1.8530 | 0.0049 |
| -0.4679 | 0.0067 | 2.6909 |
| Eig. Value: | 2.2819 | 1.8518 | 2.9267 |
| O: | -2.1233 | 0.5045 | -0.0002 |
| 0.5021 | -1.6783 | 0.0018 |
| 0.0072 | -0.0005 | -1.4508 |
| Eig. Value: | -2.4511 | -1.3504 | -1.4509 |
| O: | -1.1834 | -0.0826 | -0.0134 |
| -0.0911 | -1.4913 | -0.0091 |
| -0.0211 | -0.0089 | -2.3518 |
| Eig. Value: | -1.1604 | -1.5139 | -2.3521 |
| O: | -1.8578 | 0.6979 | 0.3364 |
| 0.5807 | -1.1124 | -0.2449 |
| 0.4227 | -0.3090 | -1.8058 |
| Eig. Value: | -2.5278 | -0.7423 | -1.5059 |
| O: | -1.8734 | -0.7057 | 0.3690 |
| -0.5833 | -1.1206 | 0.2204 |
| 0.4532 | 0.2798 | -1.7734 |
| Eig. Value: | -2.5438 | -0.7505 | -1.4732 |
| Ca: | 2.2793 | 0.0676 | -0.0082 |
| 0.0898 | 2.2612 | -0.0069 |
| -0.0002 | 0.0071 | 2.2931 |
| Eig. Value: | 2.3496 | 2.1909 | 2.2930 |
| B: | 2.2431 | -0.9440 | -0.0262 |
| -0.9584 | 1.2891 | -0.0251 |
| -0.0235 | -0.0458 | 2.3961 |
| Eig. Value: | 2.8302 | 0.7009 | 2.3972 |
| B: | 2.5164 | 0.0405 | 0.1540 |
| 0.0060 | 1.8530 | -0.0049 |
| 0.4679 | -0.0067 | 2.6909 |
| Eig. Value: | 2.2819 | 1.8518 | 2.9267 |
| O: | -2.1234 | 0.5044 | 0.0002 |
| 0.5020 | -1.6783 | -0.0018 |
| -0.0073 | 0.0007 | -1.4508 |
| Eig. Value: | -2.4511 | -1.3506 | -1.4509 |
| O: | -1.1834 | -0.0826 | 0.0134 |
| -0.0911 | -1.4913 | 0.0091 |
| 0.0211 | 0.0089 | -2.3517 |
| Eig. Value: | -1.1604 | -1.5139 | -2.3521 |
| O: | -1.8577 | 0.6979 | -0.3364 |
| 0.5806 | -1.1123 | 0.2449 |
| -0.4228 | 0.3089 | -1.8057 |
| Eig. Value: | -2.5277 | -0.7422 | -1.5058 |
| O: | -1.8735 | -0.7058 | -0.3690 |
| -0.5833 | -1.1207 | -0.2204 |
| -0.4533 | -0.2798 | -1.7734 |
| Eig. Value: | -2.5439 | -0.7505 | -1.4732 |
| Ca: | 2.2776 | -0.0678 | 0.0085 |
| -0.0889 | 2.2611 | -0.0079 |
| -0.0016 | 0.0071 | 2.2946 |
| Eig. Value: | 2.3483 | 2.1905 | 2.2945 |
| B: | 2.2431 | 0.9439 | 0.0262 |
| 0.9585 | 1.2891 | -0.0252 |
| 0.0234 | -0.0458 | 2.3960 |
| Eig. Value: | 2.8302 | 0.7009 | 2.3971 |
| B: | 2.5165 | -0.0406 | -0.1540 |
| -0.0060 | 1.8530 | -0.0049 |
| -0.4679 | -0.0067 | 2.6910 |
| Eig. Value: | 2.2819 | 1.8518 | 2.9268 |
| O: | -2.1234 | -0.5044 | -0.0004 |
| -0.5021 | -1.6784 | -0.0019 |
| 0.0074 | 0.0008 | -1.4509 |
| Eig. Value: | -2.4512 | -1.3506 | -1.4509 |
| O: | -1.1834 | 0.0826 | -0.0133 |
| 0.0912 | -1.4913 | 0.0092 |
| -0.0211 | 0.0089 | -2.3518 |
| Eig. Value: | -1.1604 | -1.5140 | -2.3521 |
| O: | -1.8578 | -0.6979 | 0.3364 |
| -0.5805 | -1.1123 | 0.2450 |
| 0.4229 | 0.3090 | -1.8057 |
| Eig. Value: | -2.5278 | -0.7422 | -1.5058 |
| O: | -1.8735 | 0.7058 | 0.3691 |
| 0.5834 | -1.1207 | -0.2203 |
| 0.4533 | -0.2798 | -1.7735 |
| Eig. Value: | -2.5440 | -0.7504 | -1.4732 |
| Ca: | 2.2776 | -0.0694 | -0.0077 |
| -0.0882 | 2.2596 | 0.0065 |
| 0.0013 | -0.0063 | 2.2986 |
| Eig. Value: | 2.3481 | 2.1893 | 2.2986 |
| B: | 2.2431 | 0.9439 | -0.0262 |
| 0.9585 | 1.2892 | 0.0251 |
| -0.0235 | 0.0458 | 2.3960 |
| Eig. Value: | 2.8303 | 0.7010 | 2.3971 |
| B: | 2.5164 | -0.0406 | 0.1540 |
| -0.0060 | 1.8530 | 0.0049 |
| 0.4679 | 0.0066 | 2.6909 |
| Eig. Value: | 2.2819 | 1.8518 | 2.9267 |
| O: | -2.1233 | -0.5044 | 0.0002 |
| -0.5021 | -1.6783 | 0.0020 |
| -0.0072 | -0.0005 | -1.4511 |
| Eig. Value: | -2.4511 | -1.3505 | -1.4512 |
| O: | -1.1834 | 0.0826 | 0.0134 |
| 0.0911 | -1.4913 | -0.0091 |
| 0.0211 | -0.0089 | -2.3518 |
| Eig. Value: | -1.1604 | -1.5139 | -2.3522 |
| O: | -1.8578 | -0.6979 | -0.3364 |
| -0.5805 | -1.1123 | -0.2449 |
| -0.4228 | -0.3089 | -1.8056 |
| Eig. Value: | -2.5277 | -0.7423 | -1.5057 |
| O: | -1.8735 | 0.7058 | -0.3691 |
| 0.5834 | -1.1206 | 0.2203 |
| -0.4533 | 0.2798 | -1.7734 |
| Eig. Value: | -2.5440 | -0.7504 | -1.4732 |
| Ca: | 2.2774 | 0.0677 | 0.0094 |
| 0.0889 | 2.2598 | 0.0082 |
| -0.0016 | -0.0070 | 2.2954 |
| Eig. Value: | 2.3476 | 2.1897 | 2.2952 |
| B: | 2.2430 | -0.9439 | 0.0262 |
| -0.9584 | 1.2891 | 0.0252 |
| 0.0235 | 0.0458 | 2.3960 |
| Eig. Value: | 2.8302 | 0.7009 | 2.3971 |
| B: | 2.5165 | 0.0406 | -0.1540 |
| 0.0060 | 1.8530 | 0.0049 |
| -0.4679 | 0.0067 | 2.6909 |
| Eig. Value: | 2.2819 | 1.8518 | 2.9267 |
| O: | -2.1234 | 0.5044 | -0.0004 |
| 0.5020 | -1.6785 | 0.0020 |
| 0.0074 | -0.0007 | -1.4510 |
| Eig. Value: | -2.4511 | -1.3507 | -1.4511 |
| O: | -1.1834 | -0.0826 | -0.0133 |
| -0.0912 | -1.4913 | -0.0092 |
| -0.0211 | -0.0089 | -2.3517 |
| Eig. Value: | -1.1604 | -1.5140 | -2.3521 |
| O: | -1.8577 | 0.6980 | 0.3366 |
| 0.5805 | -1.1123 | -0.2450 |
| 0.4229 | -0.3090 | -1.8057 |
| Eig. Value: | -2.5279 | -0.7422 | -1.5056 |
| O: | -1.8736 | -0.7058 | 0.3691 |
| -0.5834 | -1.1207 | 0.2203 |
| 0.4533 | 0.2798 | -1.7734 |
| Eig. Value: | -2.5440 | -0.7505 | -1.4732 |
| Ca: | 2.2780 | 0.0685 | -0.0089 |
| 0.0884 | 2.2599 | -0.0064 |
| -0.0000 | 0.0072 | 2.2967 |
| Eig. Value: | 2.3481 | 2.1899 | 2.2966 |
| B: | 2.2431 | -0.9439 | -0.0262 |
| -0.9585 | 1.2892 | -0.0251 |
| -0.0235 | -0.0458 | 2.3959 |
| Eig. Value: | 2.8302 | 0.7010 | 2.3970 |
| B: | 2.5164 | 0.0406 | 0.1540 |
| 0.0060 | 1.8530 | -0.0049 |
| 0.4679 | -0.0067 | 2.6909 |
| Eig. Value: | 2.2819 | 1.8518 | 2.9267 |
| O: | -2.1233 | 0.5045 | 0.0004 |
| 0.5021 | -1.6784 | -0.0020 |
| -0.0073 | 0.0006 | -1.4510 |
| Eig. Value: | -2.4512 | -1.3505 | -1.4511 |
| O: | -1.1834 | -0.0826 | 0.0133 |
| -0.0911 | -1.4913 | 0.0091 |
| 0.0211 | 0.0089 | -2.3517 |
| Eig. Value: | -1.1604 | -1.5139 | -2.3521 |
| O: | -1.8578 | 0.6980 | -0.3366 |
| 0.5806 | -1.1124 | 0.2449 |
| -0.4228 | 0.3090 | -1.8058 |
| Eig. Value: | -2.5280 | -0.7423 | -1.5058 |
| O: | -1.8735 | -0.7057 | -0.3691 |
| -0.5834 | -1.1207 | -0.2203 |
| -0.4533 | -0.2798 | -1.7735 |
| Eig. Value: | -2.5439 | -0.7505 | -1.4732 |
| Ca: | 2.2793 | -0.0686 | 0.0085 |
| -0.0897 | 2.2604 | -0.0055 |
| 0.0018 | 0.0071 | 2.2951 |
| Eig. Value: | 2.3497 | 2.1900 | 2.2950 |
| B: | 2.2430 | 0.9439 | 0.0262 |
| 0.9584 | 1.2892 | -0.0251 |
| 0.0236 | -0.0458 | 2.3960 |
| Eig. Value: | 2.8302 | 0.7009 | 2.3971 |
| B: | 2.5164 | -0.0406 | -0.1540 |
| -0.0060 | 1.8530 | -0.0049 |
| -0.4678 | -0.0067 | 2.6909 |
| Eig. Value: | 2.2819 | 1.8518 | 2.9267 |
| O: | -2.1233 | -0.5044 | -0.0003 |
| -0.5020 | -1.6784 | -0.0018 |
| 0.0073 | 0.0005 | -1.4510 |
| Eig. Value: | -2.4511 | -1.3506 | -1.4510 |
| O: | -1.1834 | 0.0827 | -0.0134 |
| 0.0911 | -1.4913 | 0.0091 |
| -0.0211 | 0.0089 | -2.3517 |
| Eig. Value: | -1.1604 | -1.5139 | -2.3521 |
| O: | -1.8578 | -0.6979 | 0.3366 |
| -0.5806 | -1.1124 | 0.2448 |
| 0.4227 | 0.3090 | -1.8057 |
| Eig. Value: | -2.5279 | -0.7423 | -1.5058 |
| O: | -1.8735 | 0.7058 | 0.3690 |
| 0.5833 | -1.1207 | -0.2204 |
| 0.4533 | -0.2798 | -1.7734 |
| Eig. Value: | -2.5439 | -0.7505 | -1.4732 |
| Ca: | 2.2791 | -0.0670 | -0.0094 |
| -0.0899 | 2.2612 | 0.0068 |
| -0.0015 | -0.0080 | 2.2912 |
| Eig. Value: | 2.3493 | 2.1911 | 2.2911 |
| B: | 2.2430 | 0.9439 | -0.0262 |
| 0.9584 | 1.2891 | 0.0251 |
| -0.0235 | 0.0459 | 2.3960 |
| Eig. Value: | 2.8302 | 0.7009 | 2.3971 |
| B: | 2.5164 | -0.0406 | 0.1540 |
| -0.0060 | 1.8530 | 0.0049 |
| 0.4679 | 0.0067 | 2.6909 |
| Eig. Value: | 2.2819 | 1.8518 | 2.9267 |
| O: | -2.1234 | -0.5044 | 0.0004 |
| -0.5019 | -1.6785 | 0.0017 |
| -0.0074 | -0.0007 | -1.4507 |
| Eig. Value: | -2.4511 | -1.3507 | -1.4508 |
| O: | -1.1834 | 0.0827 | 0.0134 |
| 0.0912 | -1.4913 | -0.0092 |
| 0.0211 | -0.0089 | -2.3517 |
| Eig. Value: | -1.1603 | -1.5140 | -2.3521 |
| O: | -1.8578 | -0.6980 | -0.3366 |
| -0.5807 | -1.1124 | -0.2449 |
| -0.4227 | -0.3090 | -1.8058 |
| Eig. Value: | -2.5279 | -0.7423 | -1.5058 |
| O: | -1.8735 | 0.7058 | -0.3690 |
| 0.5833 | -1.1207 | 0.2204 |
| -0.4532 | 0.2798 | -1.7734 |
| Eig. Value: | -2.5439 | -0.7505 | -1.4732 |
Dielectric tensors:
| | X | Y | Z |
| Ɛ∞: | 2.7777 | 0.0000 | 0.0000 |
| 0.0000 | 2.5380 | 0.0000 |
| 0.0000 | 0.0000 | 2.8367 |
| Eig. Value: | 2.7777 | 2.5380 | 2.8367 |
| Refractive index (N): | 1.6666 | 0.0000 | 0.0000 |
| 0.0000 | 1.5931 | 0.0000 |
| 0.0000 | 0.0000 | 1.6843 |
| Eig. Value: | 1.6666 | 1.5931 | 1.6843 |
| Ɛ0: | 5.5764 | -0.0001 | -0.0001 |
| -0.0001 | 5.5465 | 0.0000 |
| -0.0001 | 0.0000 | 7.5997 |
| Eig. Value: | 5.5764 | 5.5465 | 7.5997 |
Available spectra for CALCIBORITE
1 spectra available in the database: