AB INITIO CALCULATIONS OF THE OPTICAL PROPERTIES OF LANGASITE CRYSTALS La 3Ga 5SiO 14 ON VARIOUS SUPERCELL MODELS |
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| 2014 |
| scientific article | 548.0: 535 | ||
| 51-58 | : langasite crystals, pseudosymmetric features of crystals, density functional theory (DFT), FP-LAPW method, ab initio calculations of structural and electronic properties of crystals, optical properties of crystals |
| Results of theoretical studies are presented of linear optical properties of langasite crystals using DFT FP-LAPW ab-initio calculations. The calculations of the dispersion dependences of linear optical properties in the WIEN2k package have been carried out. The calculated values of refractive indices are compared with earlier obtained experimental data known from the literature. A qualitative comparison is given of the calculated dependences of the absorption coefficient on the wavelength with the known dependences for the crystals of this family. |
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