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Title: Local Observation of the Site Occupancy of Mn in a MnFePSi Compound

Abstract

MnFePSi compounds are promising materials for magnetic refrigeration as they exhibit a giant magnetocaloric effect. From first principles calculations and experiments on bulk materials, it has been proposed that this is due to the Mn and Fe atoms preferentially occupying two different sites within the atomic lattice. A recently developed technique was used to deconvolve the obscuring effects of both multiple elastic scattering and thermal diffuse scattering of the probe in an atomic resolution electron energy-loss spectroscopy investigation of a MnFePSi compound. This reveals, unambiguously, that the Mn atoms preferentially occupy the 3g site in a hexagonal crystal structure, confirming the theoretical predictions. After deconvolution, the data exhibit a difference in the Fe L 2,3 ratio between the 3f and 3g sites consistent with differences in magnetic moments calculated from first principles, which are also not observed in the raw data.

Authors:
 [1];  [2];  [3];  [4];  [1];  [4]
  1. Univ. of Melbourne, Melbourne, VIC (Australia). School of Physics
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Vanderbilt Univ., Nashville, TN (United States). Dept. of Physics and Astronomy
  3. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1265390
DOE Contract Number:  
AC05-00OR22725; FG02-09R46554; DP110102228
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review Letters; Journal Volume: 114; Journal Issue: 10
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Neish, M. J., Oxley, M. P., Guo, J., Sales, B. C., Allen, L. J., and Chisholm, M. F.. Local Observation of the Site Occupancy of Mn in a MnFePSi Compound. United States: N. p., 2015. Web. doi:10.1103/PhysRevLett.114.106101.
Neish, M. J., Oxley, M. P., Guo, J., Sales, B. C., Allen, L. J., & Chisholm, M. F.. Local Observation of the Site Occupancy of Mn in a MnFePSi Compound. United States. doi:10.1103/PhysRevLett.114.106101.
Neish, M. J., Oxley, M. P., Guo, J., Sales, B. C., Allen, L. J., and Chisholm, M. F.. Wed . "Local Observation of the Site Occupancy of Mn in a MnFePSi Compound". United States. doi:10.1103/PhysRevLett.114.106101.
@article{osti_1265390,
title = {Local Observation of the Site Occupancy of Mn in a MnFePSi Compound},
author = {Neish, M. J. and Oxley, M. P. and Guo, J. and Sales, B. C. and Allen, L. J. and Chisholm, M. F.},
abstractNote = {MnFePSi compounds are promising materials for magnetic refrigeration as they exhibit a giant magnetocaloric effect. From first principles calculations and experiments on bulk materials, it has been proposed that this is due to the Mn and Fe atoms preferentially occupying two different sites within the atomic lattice. A recently developed technique was used to deconvolve the obscuring effects of both multiple elastic scattering and thermal diffuse scattering of the probe in an atomic resolution electron energy-loss spectroscopy investigation of a MnFePSi compound. This reveals, unambiguously, that the Mn atoms preferentially occupy the 3g site in a hexagonal crystal structure, confirming the theoretical predictions. After deconvolution, the data exhibit a difference in the Fe L2,3 ratio between the 3f and 3g sites consistent with differences in magnetic moments calculated from first principles, which are also not observed in the raw data.},
doi = {10.1103/PhysRevLett.114.106101},
journal = {Physical Review Letters},
number = 10,
volume = 114,
place = {United States},
year = {Wed Mar 11 00:00:00 EDT 2015},
month = {Wed Mar 11 00:00:00 EDT 2015}
}