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Citation: ZHAO Qing-Xun, GENG Bo, WANG Shu-Biao, BIAN Fang, GUAN Li, LIU Bao-Ting. Effect of Hydrogen on the Ferroelectric Properties of PbZr_0.5Ti_0.5O₃ during Forming Gas Annealing[J]. Acta Physico-Chimica Sinica, ;2009, 25(01): 183-186. doi: 10.3866/PKU.WHXB20090133 shu

Effect of Hydrogen on the Ferroelectric Properties of PbZr_0.5Ti_0.5O₃ during Forming Gas Annealing

1.
College of Physics Science and Technology, Hebei University, Baoding 071002, Hebei Province, P. R. China

Received Date: 6 August 2008
Available Online: 1 December 2008

Ferroelectric and paraelectric states of two-layer supercell PbZr0.5Ti0.5O3 for hydrogen-free and hydrogenated were investigated using first principles density functional theory. We calculated the variation of the total energy with the displacement of Ti along the c axis, the density of states and the Mulliken population between Ti—O, Zr—O and H—O bonds. The results show that the Ti—O and Zr—O bonds of the ferroelectric phase for the hydrogen-free are stronger than those for the hydrogenated and that the strong hybridization between H and O is favorable to form covalent bond between the two atoms. The total energy of the ferroelectric phase for the hydrogenated is higher than that of the paraelectric phase because hydrogen incorporation into the lattice has a direct effect on polarization pinning by possibly forming hydroxyl bond. These data demonstrate that hydrogen introduction during forming gas annealing, hindering phase transition of the PbZr0.5Ti0.5O3 from cubic paraelectric to tetra nal ferroelectric phase, is an important factor causing severe degradation of ferroelectricity in PbZr0.5Ti0.5O3. This study may be helpful to understand the mechanismof severe ferroelectricity degradation for ferroelectric materials during forming gas annealing.
- Forming gas annealing; Ferroelectric phase; PbZr0.5Ti0.5O3; First principles
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Effect of Hydrogen on the Ferroelectric Properties of PbZr0.5Ti0.5O3 during Forming Gas Annealing

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通讯作者: 陈斌, bchen63@163.com

Effect of Hydrogen on the Ferroelectric Properties of PbZr_0.5Ti_0.5O₃ during Forming Gas Annealing