Abstract
A comprehensive first principles study of structural, elastic, electronic and phonon properties of rare-earth CeBi and LaBi is reported within the density functional theory scheme. The ground state properties such as lattice constant, elastic constants, bulk modulus, and finally the phase transition and lattice dynamical properties of rare-earth CeBi and LaBi of rocksalt (B1) and CsCl (B2) structures are determined. The electron band structures for the two phases of both rare-earth crystals are presented. We have calculated phonon dispersion curve, showing that all phonon modes in phonon dispersion curves of B1 phase in CeBi and LaBi are positive, which indicates a stable phase for this structure.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.