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

S. Kumazawa; Masaki Takata; M. Sakata

doi:10.1016/0921-4526(95)00165-6

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 journal › Article › peer-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 language	English
Pages (from-to)	387-389
Number of pages	3
Journal	Physica B: Physics of Condensed Matter
Volume	213-214
Issue number	C
DOIs	https://doi.org/10.1016/0921-4526(95)00165-6
Publication status	Published - 1995 Aug 1
Externally published	Yes

ASJC Scopus subject areas

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

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

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.",

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AU - Kumazawa, S.

AU - Takata, Masaki

AU - Sakata, M.

PY - 1995/8/1

Y1 - 1995/8/1

N2 - 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.

AB - 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.

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