中文摘要：

通过实验和第一性原理计算的方法研究了氢致PZT-5H铁电陶瓷导电性变化的规律和机理.随着充H含量的增加,PZT-5H陶瓷的电阻率逐渐降低,当陶瓷中总H的质量分数为11.2×10-6时电阻率降至1.51×109Ω.cm,介于半导体和绝缘体之间.随着H含量进一步升高,霍尔效应表明PZT-5H陶瓷变成n型半导体.第一性原理计算表明,当进入Pb（Zr0.5-Ti0.5）O3晶格的H质量分数等于临界值（96×10-6）时,[Pb（Zr0.5Ti0.5）O3]32H系统变成了半导体;随着H含量的升高,态密度图向低能方向平移,[Pb（Zr0.5Ti0.5）O3]nH系统变成了导体.

英文摘要：

The effect of hydrogen on the conductivity of PZT-5H ferroelectric ceramics was investigated by experiment and first-principles calculations.The resistivity of PZT-5H ferroelectric ceramics decreases with the increase of the content of hydrogen doped into the ceramics.When the total hydrogen content is 11.2×10-6,the resistivity approaches to 1.51×109Ω·cm,which is between the semiconductor and insulator.Further increasing the hydrogen content,the PZT-5H ceramics become an n-type semiconductor from the Hall effect.The results of first-principles calculations show that the [Pb（Zr0.5Ti0.5）O3]32H system,with the hydrogen content of 96×10-6,becomes a semiconductor.The density of states （DOS） moves toward the lower energy with the increase of hydrogen content.The [Pb（Zr0.5Ti0.5）O3]nH system becomes a conductor while the hydrogen content is larger than 96×10-6.