Abstract
The paper presents ab initio density functional calculations of the geometry optimization of BeXAs2 (X = Si, Ge, Sn) crystal structure, primitive cells and phonon spectra in the centre of the Brillouin zone. Interpolation of phonon spectra was performed over the Brillouin zone using the Keating model. Ab initio frequency calculations are used to ascertain the Keating parameters via program optimization. The values of phenomenological parameters are in good agreement with the parameters of the chemical bond obtained by ab initio calculations. The partial phonon spectra are investigated. The structure of acoustic and optical branches of the full phonon spectrum is determined mostly by the ion mass ratio of the crystal compounds.
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.
