Structure of CaMnO3 in the range 10 K ≤ T ≤ 550 K from neutron time-of-flight total scattering

E. S. Božin; A. Sartbaeva; H. Zheng; S. A. Wells; J. F. Mitchell; Th Proffen; M. F. Thorpe; S. J.L. Billinge

doi:10.1016/j.jpcs.2008.03.029

Structure of CaMnO₃ in the range 10 K ≤ T ≤ 550 K from neutron time-of-flight total scattering

E. S. Božin, A. Sartbaeva, H. Zheng, S. A. Wells, J. F. Mitchell, Th Proffen, M. F. Thorpe, S. J.L. Billinge

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

Abstract

The local and average structure of the Ca endmember of the La_{1 - x} Ca_x MnO₃ series has been investigated. Neutron powder diffraction-based high real-space resolution atomic pair distribution function (PDF) analysis, yielding the local atomic structure, and the corresponding Rietveld analysis yielding the average crystal structure show that the two structural scales are in accord in this material, and that the MnO₆ octahedral units are regular for all temperatures studied. Quantitative values of structural parameters are reported for a wide temperature range, important for both experimental and theoretical considerations of hole and electron doped branches of the rich phase diagram of La_{1 - x} Ca_x MnO₃.

Original language	English
Pages (from-to)	2146-2150
Number of pages	5
Journal	Journal of Physics and Chemistry of Solids
Volume	69
Issue number	9
DOIs	https://doi.org/10.1016/j.jpcs.2008.03.029
State	Published - Sep 2008
Externally published	Yes

Funding

Work at MSU and ASU was supported by the NSF under Grant no. DMR-0304391. Work at Argonne National Laboratory is supported under Contract no. DE-AC02-06CH1137. Beamtime on NPDF at Lujan Center at Los Alamos National Laboratory was funded under DOE Contract no. DEAC52-06NA25396. Simulations were run on the Saguaro High-Performance Computing Facility at ASU.

Funders	Funder number
National Science Foundation
U.S. Department of Energy
Argonne National Laboratory

Keywords

A. Oxides
C. Neutron scattering
D. Crystal structure

Access to Document

10.1016/j.jpcs.2008.03.029

Cite this

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title = "Structure of CaMnO3 in the range 10 K ≤ T ≤ 550 K from neutron time-of-flight total scattering",

abstract = "The local and average structure of the Ca endmember of the La1 - x Cax MnO3 series has been investigated. Neutron powder diffraction-based high real-space resolution atomic pair distribution function (PDF) analysis, yielding the local atomic structure, and the corresponding Rietveld analysis yielding the average crystal structure show that the two structural scales are in accord in this material, and that the MnO6 octahedral units are regular for all temperatures studied. Quantitative values of structural parameters are reported for a wide temperature range, important for both experimental and theoretical considerations of hole and electron doped branches of the rich phase diagram of La1 - x Cax MnO3.",

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T1 - Structure of CaMnO3 in the range 10 K ≤ T ≤ 550 K from neutron time-of-flight total scattering

AU - Božin, E. S.

AU - Sartbaeva, A.

AU - Zheng, H.

AU - Wells, S. A.

AU - Mitchell, J. F.

AU - Proffen, Th

AU - Thorpe, M. F.

AU - Billinge, S. J.L.

PY - 2008/9

Y1 - 2008/9

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AB - The local and average structure of the Ca endmember of the La1 - x Cax MnO3 series has been investigated. Neutron powder diffraction-based high real-space resolution atomic pair distribution function (PDF) analysis, yielding the local atomic structure, and the corresponding Rietveld analysis yielding the average crystal structure show that the two structural scales are in accord in this material, and that the MnO6 octahedral units are regular for all temperatures studied. Quantitative values of structural parameters are reported for a wide temperature range, important for both experimental and theoretical considerations of hole and electron doped branches of the rich phase diagram of La1 - x Cax MnO3.

KW - A. Oxides

KW - C. Neutron scattering

KW - D. Crystal structure

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