简介：Weperformfirst-principlecalculationsforthestudyoftheorthorhombicRb2Cd2(SO4)3structure.Electronicenergybands,totalandpartialdensitiesofstatesarereportedandanalysed.Itisfoundthatoxygenatomic2pelectronsstronglyhybridizewithRb/orCd4dandS2pstates,resultingintwo-typeionicgroupswithweakcouplings.Itisshownthatmacroscopicdomainwallsoriginatefromsuchweak-couplingionicgroups,arisingatthecellboundaries.Theasymmetriccationbonds(Rb-OandCd-O)andthesubsequentrotationsoftheS04tetrahedracanleadtothedrivingforceoftheferroelectricbehaviour.Thepredictedpyroelectriccurrenteffectsareobservedexperimentallyintheferroelectricphase.
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