scholarly journals Understanding the short-range magnetic correlations in MnTe through magnetic pair distribution function analysis

2021 ◽  
Vol 77 (a1) ◽  
pp. a305-a305
Author(s):  
Jacob Christensen ◽  
Benjamin Frandsen
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Short Range ◽  
Function Analysis ◽  
Magnetic Correlations ◽  
Magnetic Pair

Magnetic pair distribution function analysis: introduction and applications

2014 ◽  
Vol 70 (a1) ◽  
pp. C1459-C1459
Author(s):  
Benjamin Frandsen ◽  
Xiaohao Yang ◽  
Simon Billinge
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Short Range ◽  
Magnetic Order ◽  
Function Analysis ◽  
Real Space ◽  
Magnetic Scattering ◽  
Magnetic Correlations ◽  
Range Magnetic Order ◽  
Magnetic Pair

Short-range magnetic correlations play a crucial role in a variety of condensed matter phenomena, yet they remain notoriously difficult to investigate experimentally. Quantitative analysis of the diffuse scattering of neutrons from local magnetic correlations represents a viable but challenging route toward revealing short-range magnetic order in complex materials. Reverse Monte Carlo techniques that iteratively fit randomly generated structural models in momentum space have been used successfully [1], demonstrating that diffuse magnetic scattering can be rich in information. Recently [2], we developed a real-space approach to investigating local magnetic correlations, which we call magnetic pair distribution function (mPDF) analysis in analogy to the more familiar atomic pair distribution function. This experimentally accessible quantity reveals magnetic correlations directly in real space and places diffuse and Bragg scattering on equal footing, thereby gaining sensitivity to both short- and long-range magnetic order. Here we present the basic theory behind mPDF analysis and provide several examples of its utility using both simulated and experimentally measured data on several interesting magnetic systems, including a canonical antiferromagnetic, a spin glass, and a spin ice. We discuss the potential impact that mPDF methods may have on current and future research interests in magnetism.

scholarly journals Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis andab initioTheory

2016 ◽  
Vol 116 (19) ◽  
Author(s):  
Benjamin A. Frandsen ◽  
Michela Brunelli ◽  
Katharine Page ◽  
Yasutomo J. Uemura ◽  
Julie B. Staunton ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Magnetic Pair

scholarly journals Total scattering and pair distribution function analysis in modelling disorder in PZN (PbZn1/3Nb2/3O3)

IUCrJ ◽  
2016 ◽  
Vol 3 (1) ◽  
pp. 20-31 ◽  
Author(s):  
Ross E. Whitfield ◽  
Darren J. Goossens ◽  
T. Richard Welberry
Keyword(s):  
Distribution Function ◽  
Diffuse Scattering ◽  
Pair Distribution Function ◽  
Short Range ◽  
Function Analysis ◽  
Qualitative Comparison ◽  
Total Scattering ◽  
Local Ordering ◽  
Pdf Analysis ◽  
Short Range Correlations

The ability of the pair distribution function (PDF) analysis of total scattering (TS) from a powder to determine the local ordering in ferroelectric PZN (PbZn1/3Nb2/3O3) has been explored by comparison with a model established using single-crystal diffuse scattering (SCDS). While X-ray PDF analysis is discussed, the focus is on neutron diffraction results because of the greater extent of the data and the sensitivity of the neutron to oxygen atoms, the behaviour of which is important in PZN. The PDF was shown to be sensitive to many effects not apparent in the average crystal structure, including variations in the B-site—O separation distances and the fact that 〈110〉 Pb2+ displacements are most likely. A qualitative comparison between SCDS and the PDF shows that some features apparent in SCDS were not apparent in the PDF. These tended to pertain to short-range correlations in the structure, rather than to interatomic separations. For example, in SCDS the short-range alternation of the B-site cations was quite apparent in diffuse scattering at (½ ½ ½), whereas it was not apparent in the PDF.

Pair distribution function analysis of molecular compounds: significance and modeling approach discussed using the example ofp-terphenyl

2012 ◽  
Vol 45 (3) ◽  
pp. 482-488 ◽  
Author(s):  
Nadine Rademacher ◽  
Luke L. Daemen ◽  
Eric L. Chronister ◽  
Thomas Proffen
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Short Range ◽  
Short Range Order ◽  
Function Analysis ◽  
Structural Models ◽  
Range Order ◽  
Molecular Systems ◽  
The Common ◽  
Molecular Compounds

Modeling the pair distribution function (PDF) of molecular compounds is a challenging task because intra- and intermolecular interactions lead to very different features in the PDF. This article discusses the different peak shapes in PDFs of molecular compounds in detail. Moreover, the common methods to calculate PDFs from structural models are summarized and evaluated with respect to molecular systems and an approach to calculate PDFs from molecular crystals more accurately is introduced.p-Terphenyl was chosen as a test compound. It adopts a crystal structure with disordered features and short-range order. The short-range order was previously investigated by analyzing single-crystal diffuse scattering and it was also extracted from experimental PDFs during this study.

Short-Range Ordering by Displacement of Tl and O Atoms in Tl2CaBa2cu2O8 Studied by Pair Distribution Function and Rietveld Analysis

1989 ◽  
Vol 156 ◽  
Author(s):  
B. H. Toby ◽  
W. Dmowskia ◽  
T. Egami ◽  
J. D. Jorgensen ◽  
M. A. Subramanian ◽  
...  
Keyword(s):  
Distribution Function ◽  
Local Structure ◽  
Pair Distribution Function ◽  
Short Range ◽  
Function Analysis ◽  
Rietveld Analysis ◽  
Temperature Dependent ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Short Range Ordering

ABSTRACTAtomic pair distribution function analysis has demonstrated displacements of Tl and O atoms within the Tl-O layers with shortrange ordering of lower symmetry than the crystallographic lattice. Two models have been proposed for these displacements. Rietveld analysis neither confirms nor contradicts these models. Temperature-dependent PDF measurements show changes in local structure correlating with temperature.

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