Ionic conduction mechanism in Ca-doped lanthanum oxychloride. Issue 1 (8th December 2020)

• Record Type: Journal Article
• Authors: Shitara, Kazuki; Kuwabara, Akihide; Hibino, Keisuke; Fujii, Kotaro; Yashima, Masatomo; Hester, James R.; Umeda, Masanori; Nunotani, Naoyoshi; Imanaka, Nobuhito
• Is Part Of: Dalton transactions. Volume 50:Issue 1(2020)
• Page Start: 151
• Page End: 156
• Publication Date: 2020-12-08
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Chemistry, Inorganic -- Periodicals; 546.05
• DOI: 10.1039/d0dt02502j
• Languages: English
• ISSNs: 1477-9226

Abstract

Abstract : The mechanism of ionic conduction in Ca-doped lanthanum oxychloride (LaOCl) was investigated using first-principles calculations based on density functional theory. Abstract : 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.