Abstract
The magnetic pair distribution function (mPDF) is a powerful tool used to analyze diffuse magnetic scattering data in real-space. Presently, mPDF is usually used to model real-space spin configurations of materials, offering important insights into the local magnetic structure, but not to directly probe the magnetic interactions giving rise to the magnetic structure in the first place. Using Monte Carlo simulations, a robust algorithm to simulate the magnetic structure of materials, we can connect the underlying magnetic exchange parameters to the spin configurations from experimental mPDF data. We prove this concept using a simple two-dimensional Ising model and then demonstrate its utility by applying it to MnTe, an important magnetic semiconductor with applications in spintronics, thermoelectrics, and more. This approach successfully captures the exchange interactions in MnTe with reasonable accuracy when compared to more standard approaches such as inelastic neutron scattering. We anticipate the extraction of magnetic interactions directly from mPDF data to be valuable in materials where conventional methods cannot be easily applied, such as geometrically frustrated magnets with disordered magnetic ground states.
Degree
MS
College and Department
Computational, Mathematical, and Physical Sciences; Physics and Astronomy
Rights
https://lib.byu.edu/about/copyright/
BYU ScholarsArchive Citation
Zappala, Emma, "Extracting Magnetic Exchange Interactions from Magnetic Pair Distribution Function Data via Monte Carlo Simulations" (2025). Theses and Dissertations. 10961.
https://scholarsarchive.byu.edu/etd/10961
Date Submitted
2025-08-06
Document Type
Thesis
Permanent Link
https://apps.lib.byu.edu/arks/ark:/34234/q2fb5de08a
Keywords
magnetic pair distribution function, mPDF, Monte Carlo simulations, magnetic exchange interaction, short range correlations, calculating exchange parameters
Language
english