Anharmonic thermal vibration of rutile determined from nuclear-density distribution by the maximum-entropy method

S. Kumazawa, Masaki Takata, M. Sakata

Research output: Contribution to journalArticlepeer-review

Abstract

The anharmonic one-particle potential (OPP) parameters of rutile (TiO2) have been directly determined by least-squares refinement of the nuclear-density distribution, which is obtained by the maximum-entropy method (MEM) analysis using neutron powder-diffraction data. In order to construct an appropriate OPP model, the mean-square displacements of the MEM nuclear density are calculated and compared with that of OPP. From this comparison, it is concluded that the effective orders of OPP are fourth for the Ti atom and third for the O atom, respectively. Six fourth-order and three third-order anharmonic parameters were determined for the Ti and O atoms. No correlation problems between parameters were encountered in the analysis.

Original languageEnglish
Pages (from-to)387-389
Number of pages3
JournalPhysica B: Physics of Condensed Matter
Volume213-214
Issue numberC
DOIs
Publication statusPublished - 1995 Aug 1
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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