Investigation of the optical spectra of barium-zinc (aluminum) fluoroborates and barium-zinc fluorocarbonate from first principles
The Raman scattering, infrared absorption, and reflection spectra of hexagonal non-centrosymmetric BaZnBO3F and BaAlBO3F2 and centrosymmetric BaZn3BO3F2 and BaZnCO3F2 are calculated using the standard procedures of the CRYSTAL package with the basis of localized orbitals and the B3LYP hybrid functio...
| Published in: | Symmetry Vol. 15, № 8. P. 1504 (1-13) |
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| Format: | Article |
| Language: | English |
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| Online Access: | http://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001133166 |