Ionic conduction mechanism in Ca-doped lanthanum oxychloride
Ionic conduction mechanism in Ca-doped lanthanum oxychloride
复制标题
Ca掺杂氯氧化镧的离子传导机制
DOI：
10.1039/d0dt02502j
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发表时间：
2021
影响因子：
4
通讯作者：
Nobuhito Imanaka
中科院分区：
文献类型：
--
作者：
Kazuki Shitara;Akihide Kuwabara;Keisuke Hibino;Kotaro Fujii;Masatomo Yashima;James R. Hester;Masanori Umeda;Naoyoshi Nunotani;Nobuhito Imanaka
采用基于密度泛函理论的第一性原理计算方法研究了掺钙氯化氧镧（LaOCl）的离子传导机理。点缺陷形成能的计算表明，Cl -离子空位和La位上取代的Ca2+离子是主要的点缺陷。O2−离子的迁移能为0.95 eV，而Cl−离子的迁移能为0.44 eV，与实验值一致。这些结果表明，掺钙LaOCl的主要载流子是Cl -离子，离子传导是通过Cl -离子空位机制进行的。
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.