Combined use of the synchrotron radiation and the first-principles calculations for the local environment analysis of dopants

Tomoyuki Yamamoto, Kazuhiko Kawabata

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

Local environments of dopants in functional ceramic materials synthesized by the solid-state reaction method are systematically investigated by using the X-ray absorption near-edge structure (XANES) analysis with the aid of the first-principles calculations. Four types of materials, (1) bioceramics, (2) dilute magnetic oxide, (3) phosphor and (4) electrolyte ofsolid fuel cell, are chosen to be examined here. This analytical method by combined use of XANES and first-principles calculations has successfully explained the local environment of dopants in the above materials in an atomic scale.

Original languageEnglish
Title of host publicationMolecular Dynamics of Nanobiostructures
PublisherNova Science Publishers, Inc.
Pages1-23
Number of pages23
ISBN (Print)9781613243206
Publication statusPublished - 2013 Jan 1

Keywords

  • Bioceramics
  • Dilute magnetic semiconductor
  • First-principles calculation
  • Phosphor
  • Solid fuel cell
  • X-ray absorption near edge structure

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Chemistry(all)

Fingerprint Dive into the research topics of 'Combined use of the synchrotron radiation and the first-principles calculations for the local environment analysis of dopants'. Together they form a unique fingerprint.

Cite this