Abstract
We perform first-principle calculations for the study of theorthorhombic Rb2Cd2 (SO4)3 structure. Electronic energy bands,total and partial densities of states are reported and analysed. It isfound that oxygen atomic 2p electrons strongly hybridize with Rb/orCd 4d and S 2p states, resulting in two-type ionic groups with weakcouplings. It is shown that macroscopic domain walls originate fromsuch weak-coupling ionic groups, arising at the cell boundaries. Theasymmetric cation bonds (Rb–O and Cd–O) and the subsequent rotations ofthe SO4 tetrahedra can lead to the driving force of the ferroelectricbehaviour. The predicted pyroelectric current effects are observedexperimentally in the ferroelectric phase.
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.
