Ionic conduction mechanism in Ca-doped lanthanum oxychloride
- 25 November 2020
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Dalton Transactions
- Vol. 50 (1), 151-156
- https://doi.org/10.1039/d0dt02502j
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 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.Keywords
Funding Information
- Japan Society for the Promotion of Science (16H06440, 17H05482, 19H04698, 18K13998)
This publication has 46 references indexed in Scilit:
- VESTA: a three-dimensional visualization system for electronic and structural analysisJournal of Applied Crystallography, 2008
- Three-Dimensional Visualization in Powder DiffractionSolid State Phenomena, 2007
- Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductorsPhysical Review B, 2005
- A new type of chlorine gas sensor with the combination of Cl− anion and Al3+ cation conducting solid electrolytesMaterials Letters, 2003
- From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 1999
- Ionic conduction of the perovskite-type halidesSolid State Ionics, 1983
- New fluoride ion conductor, KxBi1−xF3−2x (.02≤ x ≤.12), with the tysonite structureSolid State Ionics, 1981
- Crystal structure and ionic conductivity of Li14Zn(GeO4)4 and other new Li+ superionic conductorsMaterials Research Bulletin, 1978
- Ion exchange properties of and rates of ionic diffusion in beta-aluminaJournal of Inorganic and Nuclear Chemistry, 1967
- Transport Properties of LaPhysical Review B, 1966