Ionic conduction mechanism in Ca-doped lanthanum oxychloride

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 Ca 2+ ions at La sites were dom...

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Published in:Dalton transactions : an international journal of inorganic chemistry 2021-01, Vol.5 (1), p.151-156
Main Authors: Shitara, Kazuki, Kuwabara, Akihide, Hibino, Keisuke, Fujii, Kotaro, Yashima, Masatomo, Hester, James R, Umeda, Masanori, Nunotani, Naoyoshi, Imanaka, Nobuhito
Format: Article
Language:English
Subjects:
Calcium ions
Density functional theory
First principles
Free energy
Heat of formation
Lanthanum
Mathematical analysis
Point defects
Vacancies
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Summary: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 Ca 2+ ions at La sites were dominant point defects. Although the migration energy of an O 2− 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. The mechanism of ionic conduction in Ca-doped lanthanum oxychloride (LaOCl) was investigated using first-principles calculations based on density functional theory.
ISSN:1477-9226
1477-9234
DOI:10.1039/d0dt02502j