Emil S. Božin

Improved measures of quality for the atomic pair distribution function

The introduction of neutron spallation-source instruments, such as the General Materials Diffractometer (GEM) at ISIS, allows measurement of pair distribution function (PDF) data at significantly higher rates than previously possible. As a result of the increased rate, a single experiment can produce over a hundred individual runs. Manual processing of all these data using traditional methods becomes inconvenient and inefficient. This article presents quality criteria that help produce automated direct Fourier transformed PDFs of quality similar to hand-processed data, and compares optimization methods.

Reciprocal-space instrumental effects on the real-space neutron atomic pair distribution function

An atomic pair distribution function (PDF) neutron powder diffraction round-robin experiment was performed on six diffractometers at three spallation sources. Instrument-specific effects on the real-space PDF were investigated, such as finite measurement range, the instrument resolution and the asymmetric shape of diffraction peaks. Two illustrative samples, a perfectly long-range-ordered element, Pb, and a locally strained alloy ZnSe0.5Te0.5, were measured at low temperatures. Various aspects of the PDF were explored, either qualitatively by direct comparison or quantitatively via structural modelling. Future implementation of modelling codes incorporating some of these instrumental effects are also discussed.

Local structure of ReO3 at ambient pressure from neutron total-scattering study

A hypothesis that the local rotations of ReO

Microscopic Charge Inhomogeneities in Underdoped La2−xSrxCuO4: Local Structural Evidence

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Structural Response to Local Charge Order in Underdoped but Superconducting La2-x(Sr,Ba)xCuO4

octahedra persist in the crystallographically untilted ambient phase of ReO

Nanoscale alpha-structural domains in the phonon-glass thermoelectric material beta-Zn4Sb3

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

is examined by the high-resolution neutron time-of-flight total scattering based atomic pair distribution function analysis. Three candidate models were tested, Pm

Study of the negative thermal expansion of cuprite-type structures by means of temperature-dependent pair distribution function analysis: Preliminary results

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PbTe studied by three-dimensional ΔPDF analysis and ab initio simulations

m, P4/mbm, and Im

Utilizing total scattering to study the Jahn-Teller transition in La 1-x Ca x MnO 3

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