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First-principles study of the electronic structure of Pb(ZrTiNb)O_3 (PZTN) systems

机译：Pb（ZrTiNb）O_3（PZTN）系统电子结构的第一性原理研究

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Using first principles calculations, we have investigated the electronic structure of Pb(ZrTiNb)O_3 (PZTN), a system with a low leakage current and high reliability in thin films. We proposed that in PZTN, the oxygen vacancy is suppressed due to the addition of a Nb atom at the B site and that this change prevents a bandgap narrowing which would enhance the loakage current. The oxygen vacancy in the perovskite structure reduces the bandgap because it lowers the d orbital energy of the nearest-neighbor transition metal through the Madelung potential; this bandgap narrowing induces the leakage current in conventional Pb(ZrTi)O_3 (PZT) systems with the Shottky type Pb-O deficit. In contrast, the PZTN systems, which also have the Pb deficit but lack the oxygen vacancy, can maintain the bandgap, and attain a low leakage current.

机译：使用第一性原理计算，我们研究了Pb（ZrTiNb）O_3（PZTN）的电子结构，该系统是薄膜中具有低泄漏电流和高可靠性的系统。我们提出，在PZTN中，由于在B位上添加了Nb原子而抑制了氧空位，并且这种变化防止了带隙变窄，从而增加了漏电流。钙钛矿结构中的氧空位降低了带隙，因为它通过马德隆电位降低了最近邻过渡金属的d轨道能。带隙变窄会在具有Shottky型Pb-O缺陷的传统Pb（ZrTi）O_3（PZT）系统中引起泄漏电流。相反，PZTN系统也具有Pb缺陷但缺乏氧空位，可以保持带隙并获得低泄漏电流。

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来源
《Ferroelectric Thin Films XII》|2003年|P.67-72|共6页
会议地点 Boston MA(US);Boston MA(US)
作者
Hiromu Miyazawa; Takamitsu Higuchi; Taku Aoyama; Takeshi Kijima; Eiji Natori; Tatsuya Shimoda; Tamio Oguchi;
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Technology Platfonn Research Center, SEIKO EPSON Corporation 281 Fujimi, Fujimi-machi, Nagano-ken 399-0293, Japan;

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正文语种 eng
中图分类材料;
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