Abstract
Using methods of density functional theory (DFT) and Raman spectroscopy (RS) we investigate the phonon structure of the B12P2 crystal. The theory is consistent with the experiment for all twelve Raman-active modes. We have calculated Born charges, oscillator strengths, longitudinal-transverse splitting, and dielectric functions of dipole modes. The results are used to interpret the known IR spectra of B12P2. Analysis of phonon dispersion shows that the crystal is dynamically stable. The energy gap separating acoustic and optical phonons is absent due to the overlap of the phonon states at the Brillouin zone boundary. Vibrations of phosphorus and boron atoms contribute to the low- and high-frequency regions of the phonon density of states, respectively.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
