diffpy.mpdf: open-source software for magnetic pair distribution function analysis

Frandsen, Benjamin A.; Hamilton, Parker K.; Christensen, Jacob A.; Stubben, Eric; Billinge, Simon L.

doi:10.1107/s1600576722007257

diffpy.mpdf: open-source software for magnetic pair distribution function analysis

Journal Article · Wed Aug 24 00:00:00 EDT 2022 · Journal of Applied Crystallography (Online)

DOI:https://doi.org/10.1107/s1600576722007257· OSTI ID:1887813

^[1]; Hamilton, Parker K. ^[1]; Christensen, Jacob A. ^[1]; Stubben, Eric ^[1]; ^[2]

Brigham Young University, Provo, UT (United States)
Columbia University, New York, NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

The open-source Python package diffpy.mpdf, part of the DiffPy suite for diffraction and pair distribution function analysis, provides a user-friendly approach for performing magnetic pair distribution function (mPDF) analysis. The package builds on existing libraries in the DiffPy suite to allow users to create models of magnetic structures and calculate corresponding one- and three-dimensional mPDF patterns. diffpy.mpdf can be used to perform fits to mPDF data either in isolation or in combination with atomic pair distribution function data for joint refinement of the atomic and magnetic structure. Examples are given using MnO and MnTe as representative antiferromagnetic compounds and MnSb as a representative ferromagnet.

View Accepted Manuscript (DOE)

Research Organization:: Brigham Young Univ., Provo, UT (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: Brigham Young University; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704; SC0021134

OSTI ID:: 1887813

Alternate ID(s):: OSTI ID: 1907278
OSTI ID: 1907403

Report Number(s):: BNL-223350-2022-JAAM

Journal Information:: Journal of Applied Crystallography (Online), Journal Name: Journal of Applied Crystallography (Online) Journal Issue: 5 Vol. 55; ISSN 1600-5767

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

References (20)

Real-space visualization of short-range antiferromagnetic correlations in a magnetically enhanced thermoelectric Baral, Raju; Christensen, Jacob A.; Hamilton, Parker K. Matter, Vol. 5, Issue 6 https://doi.org/10.1016/j.matt.2022.03.011	journal	June 2022
The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS Neuefeind, Jörg; Feygenson, Mikhail; Carruth, John Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 287 https://doi.org/10.1016/j.nimb.2012.05.037	journal	September 2012
Local magnetic cluster size identified by neutron total scattering in the site-diluted spin glass S n x F e 4 − x N ( x = 0.88 ) Zhang, Yuanpeng; Scholz, Tanja; Dronskowski, Richard Physical Review B, Vol. 100, Issue 1 https://doi.org/10.1103/PhysRevB.100.014419	journal	July 2019
Magnetic correlations and structure in bixbyite across the spin-glass transition Roth, Nikolaj; Ye, Feng; May, Andrew F. Physical Review B, Vol. 100, Issue 14 https://doi.org/10.1103/PhysRevB.100.144404	journal	October 2019
Nanoscale degeneracy lifting in a geometrically frustrated antiferromagnet Frandsen, Benjamin A.; Bozin, Emil S.; Aza, Eleni Physical Review B, Vol. 101, Issue 2 https://doi.org/10.1103/PhysRevB.101.024423	journal	January 2020
Neutron scattering investigation of proposed Kosterlitz-Thouless transitions in the triangular-lattice Ising antiferromagnet TmMgGaO 4 Dun, Zhiling; Daum, Marcus; Baral, Raju Physical Review B, Vol. 103, Issue 6 https://doi.org/10.1103/PhysRevB.103.064424	journal	February 2021
Local atomic and magnetic structure of dilute magnetic semiconductor ( Ba , K ) ( Zn , Mn ) 2 As 2 Frandsen, Benjamin A.; Gong, Zizhou; Terban, Maxwell W. Physical Review B, Vol. 94, Issue 9 https://doi.org/10.1103/PhysRevB.94.094102	journal	September 2016
Role of local short-scale correlations in the mechanism of negative magnetization Tripathi, Malvika; Chatterji, T.; Fischer, H. E. Physical Review B, Vol. 99, Issue 1 https://doi.org/10.1103/PhysRevB.99.014422	journal	January 2019
Spin decoupling under a staggered field in the Gd 2 Ir 2 O 7 pyrochlore Lefrançois, E.; Mangin-Thro, L.; Lhotel, E. Physical Review B, Vol. 99, Issue 6 https://doi.org/10.1103/PhysRevB.99.060401	journal	February 2019
Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory Frandsen, Benjamin A.; Brunelli, Michela; Page, Katharine Physical Review Letters, Vol. 116, Issue 19 https://doi.org/10.1103/PhysRevLett.116.197204	journal	May 2016
Real-space investigation of short-range magnetic correlations in fluoride pyrochlores NaCaCo 2 F 7 and NaSrCo 2 F 7 with magnetic pair distribution function analysis Frandsen, Benjamin A.; Ross, Kate A.; Krizan, Jason W. Physical Review Materials, Vol. 1, Issue 7 https://doi.org/10.1103/PhysRevMaterials.1.074412	journal	December 2017
MAGNDATA : towards a database of magnetic structures. I. The commensurate case Gallego, Samuel V.; Perez-Mato, J. Manuel; Elcoro, Luis Journal of Applied Crystallography, Vol. 49, Issue 5 https://doi.org/10.1107/S1600576716012863	journal	September 2016
MAGNDATA : towards a database of magnetic structures. II. The incommensurate case Gallego, Samuel V.; Perez-Mato, J. Manuel; Elcoro, Luis Journal of Applied Crystallography, Vol. 49, Issue 6 https://doi.org/10.1107/S1600576716015491	journal	October 2016
K-space algorithmic reconstruction (KAREN): a robust statistical methodology to separate Bragg and diffuse scattering Weng, James; Dill, Eric D.; Martin, James D. Journal of Applied Crystallography, Vol. 53, Issue 1 https://doi.org/10.1107/S1600576719017060	journal	February 2020
Model-free reconstruction of magnetic correlations in frustrated magnets Roth, Nikolaj; May, Andrew F.; Ye, Feng IUCrJ, Vol. 5, Issue 4 https://doi.org/10.1107/S2052252518006590	journal	June 2018
Magnetic pair distribution function analysis of local magnetic correlations Frandsen, Benjamin A.; Yang, Xiaohao; Billinge, Simon J. L. Acta Crystallographica Section A Foundations and Advances, Vol. 70, Issue 1, p. 3-11 https://doi.org/10.1107/S2053273313033081	journal	December 2013
Magnetic structure determination from the magnetic pair distribution function (mPDF): ground state of MnO Frandsen, Benjamin A.; Billinge, Simon J. L. Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 3, p. 325-334 https://doi.org/10.1107/S205327331500306X	journal	April 2015
Paramagnon drag in high thermoelectric figure of merit Li-doped MnTe Zheng, Y.; Lu, T.; Polash, Md M. H. Science Advances, Vol. 5, Issue 9 https://doi.org/10.1126/sciadv.aat9461	journal	September 2019
The three-dimensional pair distribution function analysis of disordered single crystals: basic concepts Weber, Thomas; Simonov, Arkadiy Zeitschrift für Kristallographie, Vol. 227, Issue 5 https://doi.org/10.1524/zkri.2012.1504	journal	May 2012
Alternative Equation on Magnetic Pair Distribution Function for Quantitative Analysis Kodama, Katsuaki; Ikeda, Kazutaka; Shamoto, Shin-ichi Journal of the Physical Society of Japan, Vol. 86, Issue 12 https://doi.org/10.7566/JPSJ.86.124708	journal	December 2017

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