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Effect of Hydrogen on the Ferroelectric Properties of PbZr0.5Ti0.5O3 during Forming Gas Annealing

ZHAO Qing-Xun, 河北大学物理科学与技术学院, 河北 保定 071002,College of Physics Science and Technology, Hebei University, Baoding 071002, Hebei Province, P. R. China, GENG Bo, WANG Shu-Biao, BIAN Fang, GUAN Li, LIU Bao-Ting
2009 Wuli huaxue xuebao  

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Ferroelectricandparaelectricstatesoftwo鄄layersupercellPbZr 0.5 Ti 0.5 O 3 forhydrogen鄄freeand hydrogenatedwereinvestigatedusingfirstprinciplesdensityfunctionaltheory.Wecalculatedthevariationofthetotal energywiththedisplacementofTialongthe c axis,thedensityofstatesandtheMullikenpopulationbetweenTi-O, Zr-OandH-Obonds.TheresultsshowthattheTi-OandZr-Obondsoftheferroelectricphaseforthehydrogen鄄 freearestrongerthanthoseforthehydrogenatedandthatthestronghybridizationbetweenHandOisfavorableto
more » ... ntbondbetweenthetwoatoms.Thetotalenergyoftheferroelectricphaseforthehydrogenatedishigher thanthatoftheparaelectricphasebecausehydrogenincorporationintothelatticehasadirecteffectonpolarization pinningbypossiblyforminghydroxylbond.Thesedatademonstratethathydrogenintroductionduringforminggas annealing,hinderingphasetransitionofthePbZr 0.5 Ti 0.5 O 3 fromcubicparaelectrictotetragonalferroelectricphase,isan importantfactorcausingseveredegradationofferroelectricityinPbZr 0.5 Ti 0.5 O 3 .Thisstudymaybehelpfultounderstand themechanismofsevereferroelectricitydegradationforferroelectricmaterialsduringforminggasannealing.
doi:10.3866/pku.whxb20090133 fatcat:x6a5lhsngbckrlonntcadijetm
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ZHAO Qing-Xun, 河北大学物理科学与技术学院, 河北 保定 071002,College of Physics Science and Technology, Hebei University, Baoding 071002, Hebei Province, P. R. China, GENG Bo, WANG Shu-Biao, BIAN Fang, GUAN Li, LIU Bao-Ting. "Effect of Hydrogen on the Ferroelectric Properties of PbZr0.5Ti0.5O3 during Forming Gas Annealing." Wuli huaxue xuebao 25.01 (2009) 183-186