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

Fingerprint

Rare earths
Density functional theory
Solid electrolytes
Oxides
Electronic density of states
Electronic properties
Activation energy
Oxygen

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Computational studies on ionic and electronic conduction of rare-earth-based oxides based on density functional theory. / Sakaue, Mamoru; Kasai, Hideaki; Ishihara, Tatsumi.

In: ECS Transactions, Vol. 57, No. 1, 01.01.2013, p. 2411-2418.

Research output: Contribution to journalArticle

@article{b801dc8b446e4cebb04bb93ec5de4249,
title = "Computational studies on ionic and electronic conduction of rare-earth-based oxides based on density functional theory",
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.",
author = "Mamoru Sakaue and Hideaki Kasai and Tatsumi Ishihara",
year = "2013",
month = "1",
day = "1",
doi = "10.1149/05701.2411ecst",
language = "English",
volume = "57",
pages = "2411--2418",
journal = "ECS Transactions",
issn = "1938-5862",
publisher = "Electrochemical Society, Inc.",
number = "1",

}

TY - JOUR

T1 - Computational studies on ionic and electronic conduction of rare-earth-based oxides based on density functional theory

AU - Sakaue, Mamoru

AU - Kasai, Hideaki

AU - Ishihara, Tatsumi

PY - 2013/1/1

Y1 - 2013/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84904976223&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84904976223&partnerID=8YFLogxK

U2 - 10.1149/05701.2411ecst

DO - 10.1149/05701.2411ecst

M3 - Article

AN - SCOPUS:84904976223

VL - 57

SP - 2411

EP - 2418

JO - ECS Transactions

JF - ECS Transactions

SN - 1938-5862

IS - 1

ER -