Computational studies on ionic and electronic conduction of rare-earth-based oxides based on density functional theory

Mamoru Sakaue, Hideaki Kasai, Tatsumi Ishihara

Research output: Contribution to journalArticle

Abstract

We studied atomic and electronic properties of La2GeO 5- and CeO2-based materials by first-principles calculations based on density functional theory. We investigate the properties in a viewpoint of application to solid electrolytes based on analyses of stable structures, total energies, electronic densities of states, oxygen migration paths and activation energies in the paths. Based on the results, we will discuss the potentials of the materials as solid electrolytes and give guiding principles for materials design.

Original languageEnglish
Pages (from-to)2411-2418
Number of pages8
JournalECS Transactions
Volume57
Issue number1
DOIs
Publication statusPublished - Jan 1 2013

All Science Journal Classification (ASJC) codes

  • Engineering(all)

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