Ionic conduction mechanism in Ca-doped lanthanum oxychloride

Shitara Kazuki; Kuwabara Akihide; Hibino Keisuke; Fujii Kotaro; Yashima Masatomo; Hester James R.; Umeda Masanori; Nunotani Naoyoshi; Imanaka Nobuhito

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Ionic conduction mechanism in Ca-doped lanthanum oxychloride

机译：Ca掺杂氯蒽镧的离子传导机制

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The mechanism of ionic conduction in Ca-doped lanthanum oxychloride (LaOCl) was investigated using first-principles calculations based on density functional theory. The calculations of the point defect formation energies suggest that Cl- ion vacancies and substituted Ca2+ ions at La sites were dominant point defects. Although the migration energy of an O2- ion is 0.95 eV, the migration energy of a Cl- ion was calculated to be 0.44 eV, which is consistent with the reported experimental value. These results imply that the main carrier in Ca-doped LaOCl is Cl- ions and ionic conduction occurs by a Cl- ion vacancy mechanism.

机译：利用基于密度泛函理论的第一性原理计算方法，研究了掺钙氧氯化镧（LaOCl）的离子导电机理。点缺陷形成能的计算表明，La位的Cl-离子空位和取代Ca2+离子是主要的点缺陷。虽然O2-离子的迁移能为0.95 eV，但计算出Cl-离子的迁移能为0.44 eV，这与报道的实验值一致。这些结果表明，钙掺杂的LaOCl中的主要载流子是Cl-离子，离子传导是通过Cl-离子空位机制发生的。

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来源
《Dalton transactions: An international journal of inorganic chemistry》 |2021年第1期|共6页
作者
Shitara Kazuki; Kuwabara Akihide; Hibino Keisuke; Fujii Kotaro; Yashima Masatomo; Hester James R.; Umeda Masanori; Nunotani Naoyoshi; Imanaka Nobuhito;
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作者单位

Osaka Univ Joint &

Welding Res Inst Ibaraki Osaka Japan;

Japan Fine Ceram Ctr Nanostruct Res Lab Nagoya Aichi Japan;

Tokyo Inst Technol Sch Sci Dept Chem Meguro Ku Tokyo Japan;

Tokyo Inst Technol Sch Sci Dept Chem Meguro Ku Tokyo Japan;

Tokyo Inst Technol Sch Sci Dept Chem Meguro Ku Tokyo Japan;

ANSTO Kirrawee DC Australia;

Osaka Univ Fac Engn Dept Appl Chem Suita Osaka Japan;

Osaka Univ Fac Engn Dept Appl Chem Suita Osaka Japan;

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正文语种 eng
中图分类化学;无机化学;
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Ionic conduction mechanism in Ca-doped lanthanum oxychloride

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