Influence of interstitial Mn on local structure and magnetism in
Abstract
We report x-ray total scattering and pair distribution function (PDF) studies of the structural relaxation around interstitial manganese (Mni) in ferromagnetic Mn1+δSb (0.03 ≤ δ ≤ 0.23) alloys, guided by density functional theory (DFT). Refinements to the experimental PDF using a crystallographically constrained structural model indicate an expansion in the equatorial plane of the MniSb5 trigonal bipyramidal site, which introduces significant positional disorder in addition to the nominally random occupation of interstitial voids. Observation of a weak diffuse signal near the symmetry-forbidden (001) reflection position is indicative of correlated disorder from the clustering of Mni. Density functional relaxation of supercells approximating the δ = 0.08, 0.15, and 0.23 compositions provides improved models that accurately describe the short-range structural distortions captured in the PDFs. Furthermore, such structural relaxation increases the DFT calculated moment on Mni, which aligns antiparallel to the primary Mn moments, but leads to insubstantial changes in the average Mn and Sb moments and moments of Mn and Sb proximal to interstitials, thus providing a more accurate description of the observed bulk magnetic properties.
- Authors:
-
- Colorado State Univ., Fort Collins, CO (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1324821
- Alternate Identifier(s):
- OSTI ID: 1226185
- Grant/Contract Number:
- AC02-06CH11357; CNS-0923386
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 92; Journal Issue: 18; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- ENGLISH
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Kurzman, Joshua A., Martinolich, Andrew J., and Neilson, James R. Influence of interstitial Mn on local structure and magnetism in Mn1+δSb. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.184414.
Kurzman, Joshua A., Martinolich, Andrew J., & Neilson, James R. Influence of interstitial Mn on local structure and magnetism in Mn1+δSb. United States. https://doi.org/10.1103/PhysRevB.92.184414
Kurzman, Joshua A., Martinolich, Andrew J., and Neilson, James R. Tue .
"Influence of interstitial Mn on local structure and magnetism in Mn1+δSb". United States. https://doi.org/10.1103/PhysRevB.92.184414. https://www.osti.gov/servlets/purl/1324821.
@article{osti_1324821,
title = {Influence of interstitial Mn on local structure and magnetism in Mn1+δSb},
author = {Kurzman, Joshua A. and Martinolich, Andrew J. and Neilson, James R.},
abstractNote = {We report x-ray total scattering and pair distribution function (PDF) studies of the structural relaxation around interstitial manganese (Mni) in ferromagnetic Mn1+δSb (0.03 ≤ δ ≤ 0.23) alloys, guided by density functional theory (DFT). Refinements to the experimental PDF using a crystallographically constrained structural model indicate an expansion in the equatorial plane of the MniSb5 trigonal bipyramidal site, which introduces significant positional disorder in addition to the nominally random occupation of interstitial voids. Observation of a weak diffuse signal near the symmetry-forbidden (001) reflection position is indicative of correlated disorder from the clustering of Mni. Density functional relaxation of supercells approximating the δ = 0.08, 0.15, and 0.23 compositions provides improved models that accurately describe the short-range structural distortions captured in the PDFs. Furthermore, such structural relaxation increases the DFT calculated moment on Mni, which aligns antiparallel to the primary Mn moments, but leads to insubstantial changes in the average Mn and Sb moments and moments of Mn and Sb proximal to interstitials, thus providing a more accurate description of the observed bulk magnetic properties.},
doi = {10.1103/PhysRevB.92.184414},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 18,
volume = 92,
place = {United States},
year = {Tue Nov 17 00:00:00 EST 2015},
month = {Tue Nov 17 00:00:00 EST 2015}
}
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