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.
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