Abstract
We present the first principles study of dielectric, and vibrational properties of pyrochlore hafnates, RE2Hf2O7 (RE = La, Nd, Sm, Eu, Gd, Tb) in their cubic structure using density functional theory and density functional perturbation theory, incorporating ultrasoft pseudopotentials and plane waves. The full set of zone centre Raman and infra red frequencies, along with the contribution of all infra red active modes towards dielectric constant and mode effective charges is calculated and discussed. In all the studied hafnates dominant contribution to static dielectric constant is found to come from three infrared active phonons around 125 cm−1, 170 cm−1 and 305 cm−1. In addition, calculated structural properties are in very good agreement with experimental results. Mixed ionic-covalent bonding is found from the analysis of dynamical charges, static charges and density of states.
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.
