Effects of Hydrogen on Electronic Structure of BaTiO3
Effects of Hydrogen on Electronic Structure of BaTiO3
复制标题
氢对BaTiO3电子结构的影响
DOI：
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发表时间：
2007
期刊：
影响因子：
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通讯作者：
S. Tsuneyuki
中科院分区：
文献类型：
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作者：
Y. Iwazaki;K. Morito;T. Suzuki;H. Kishi;S. Tsuneyuki
第一性原理计算进行解释最近的实验报告显示，存在的电惰性氢原子在（Ba，Sr）TiO 3薄膜。钙钛矿晶格中的氧空位位置处的氢原子被示出为电荷中性计算内的受主杂质，而间隙位置处的氢原子显然是施主杂质。此外，在氧空位位置的两个氢原子可以形成分子状结构（ω vib = 3435 cm−1，r HH = 0.79 Ω），这也被认为是非活性杂质。
First-principles calculations are performed to explain the recent experimental report showing the existence of electrically inactive hydrogen atoms in (Ba,Sr)TiO3 thin films. The hydrogen atom at the oxygen-vacancy site in the perovskite lattice is shown to be an acceptor impurity within charge neutral calculations, whereas the hydrogen atom at an interstitial site is obviously a donor impurity. In addition, two hydrogen atoms at an oxygen-vacancy site can form a molecule-like structure (ω vib = 3435 cm−1, r HH = 0.79 Å), which is also suggested to be an inactive impurity.