Abstract
The dielectric and infrared vibrational properties of single crystal Al3BC3 were computed using density functional perturbation theory. Utilizing a group theory approach, the frequencies and vibrational modes of all the infrared active modes at the Brillouin zone center were determined. The study explored the dielectric function, infrared reflectivity, and Born effective charge of Al3BC3 in directions both parallel and perpendicular to the c-axis. The analysis of the Born effective charge confirmed the existence of strong covalent bonds between B and C, as well as ionic bonds between Al and C in Al3BC3 ceramics.
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