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}
}
Web of Science
Works referenced in this record:
Giant magnetocaloric effect of MnAs1−xSbx
journal, November 2001
- Wada, H.; Tanabe, Y.
- Applied Physics Letters, Vol. 79, Issue 20
Special quasirandom structures to study the random alloy
journal, July 2014
- Voas, Brian K.; Usher, Tedi-Marie; Liu, Xiaoming
- Physical Review B, Vol. 90, Issue 2
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
BaCe 1 - x Pd x O 3 - δ (0 ≤ x ≤ 0.1): Redox Controlled Ingress and Egress of Palladium in a Perovskite
journal, March 2007
- Li, Jun; Singh, Udayshankar G.; Bennett, Joseph W.
- Chemistry of Materials, Vol. 19, Issue 6
Anomalous magneto-structural behavior of MnBi explained: A path towards an improved permanent magnet
journal, March 2014
- Zarkevich, N. A.; Wang, L. -L.; Johnson, D. D.
- APL Materials, Vol. 2, Issue 3
Diffuse Scattering from Defect Clusters near Bragg Reflections
journal, August 1971
- Dederichs, P. H.
- Physical Review B, Vol. 4, Issue 4
Electronic properties of random alloys: Special quasirandom structures
journal, November 1990
- Wei, S. -H.; Ferreira, L. G.; Bernard, James E.
- Physical Review B, Vol. 42, Issue 15
Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO 3 Perovskite by NMR Spectroscopy and First Principles Calculations: Implications for Proton Mobility
journal, August 2012
- Buannic, Lucienne; Blanc, Frédéric; Middlemiss, Derek S.
- Journal of the American Chemical Society, Vol. 134, Issue 35
Magnetic Moment of Excess Mn in Mn 1+δ Sb
journal, August 1976
- Yamaguchi, Yasuo; Watanabe, Hiroshi; Suzuki, Takashi
- Journal of the Physical Society of Japan, Vol. 41, Issue 2
Solid solutions of MnSb as recording media in optical memory applications
journal, March 1984
- Seshu Bai, V.; Rama Rao, K. V. S.
- Journal of Applied Physics, Vol. 55, Issue 6
Polarised neutron diffraction study of Mn1.09Sb
journal, January 1983
- Reimers, W.; Hellner, E.; Treutmann, W.
- Journal of Physics and Chemistry of Solids, Vol. 44, Issue 3
PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions
journal, March 2013
- Juhás, P.; Davis, T.; Farrow, C. L.
- Journal of Applied Crystallography, Vol. 46, Issue 2
Inelastic-neutron-scattering studies of spin-wave excitations in the pnictides MnSb and CrSb
journal, November 1996
- Radhakrishna, P.; Cable, J. W.
- Physical Review B, Vol. 54, Issue 17
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
MnBi Thin Films: Physical Properties and Memory Applications
journal, July 1968
- Chen, D.; Ready, J. F.; Bernal G., E.
- Journal of Applied Physics, Vol. 39, Issue 8
Magnetic Writing on Thin Films of MnBi
journal, October 1957
- Williams, H. J.; Sherwood, R. C.; Foster, F. G.
- Journal of Applied Physics, Vol. 28, Issue 10
Local structure and macroscopic properties in and solid solutions
journal, December 2004
- Grinberg, Ilya; Rappe, Andrew M.
- Physical Review B, Vol. 70, Issue 22
Neutron diffraction studies on single crystals in the NiAs-type system MnSb-CrSb
journal, January 1980
- Reimers, W.; Hellner, E.; Treutmann, W.
- Journal of Magnetism and Magnetic Materials, Vol. 15-18
Spin reorientation in MnSb single crystals by FMR
journal, June 1987
- Markandeyulu, G.; Rama Rao, K. V. S.
- Journal of Magnetism and Magnetic Materials, Vol. 67, Issue 2
Giant room-temperature magnetocaloric effect in Mn1−xCrxAs
journal, February 2008
- Sun, N. K.; Cui, W. B.; Li, D.
- Applied Physics Letters, Vol. 92, Issue 7
Local Structure of Proton-Conducting Lanthanum Tungstate La 28– x W 4+ x O 54+δ : a Combined Density Functional Theory and Pair Distribution Function Study
journal, May 2013
- Kalland, Liv-Elisif; Magrasó, Anna; Mancini, Alessandro
- Chemistry of Materials, Vol. 25, Issue 11
Structural, Magnetic, and Magneto‐Optic Properties of Ti‐Substituted MnBi Films
journal, June 1972
- Unger, W. K.; Wolfgang, E.; Harms, H.
- Journal of Applied Physics, Vol. 43, Issue 6
The existence region and the magnetic and electrical properties of MnSb
journal, February 1968
- Teramoto, I.; Van Run, A. M. J. G.
- Journal of Physics and Chemistry of Solids, Vol. 29, Issue 2
Applications of an amorphous silicon-based area detector for high-resolution, high-sensitivity and fast time-resolved pair distribution function measurements
journal, May 2007
- Chupas, Peter J.; Chapman, Karena W.; Lee, Peter L.
- Journal of Applied Crystallography, Vol. 40, Issue 3
Nyquist-Shannon sampling theorem applied to refinements of the atomic pair distribution function
journal, October 2011
- Farrow, Christopher L.; Shaw, Margaret; Kim, Hyunjeong
- Physical Review B, Vol. 84, Issue 13
Local structure of Ba(Ti,Zr)O perovskite-like solid solutions and its relation to the band-gap behavior
journal, March 2011
- Levin, Igor; Cockayne, Eric; Krayzman, Victor
- Physical Review B, Vol. 83, Issue 9
Management of metadata and automation for mail-in measurements with the APS 11-BM high-throughput, high-resolution synchrotron powder diffractometer
journal, October 2009
- Toby, Brian H.; Huang, Yu; Dohan, Don
- Journal of Applied Crystallography, Vol. 42, Issue 6
Magnetic Structures in the MnSb-CrSb System
journal, March 1963
- Takei, W. J.; Cox, D. E.; Shirane, G.
- Physical Review, Vol. 129, Issue 5
A twelve-analyzer detector system for high-resolution powder diffraction
journal, July 2008
- Lee, Peter L.; Shu, Deming; Ramanathan, Mohan
- Journal of Synchrotron Radiation, Vol. 15, Issue 5
A General Recursion Method for Calculating Diffracted Intensities from Crystals Containing Planar Faults
journal, June 1991
- Treacy, M. M. J.; Newsam, J. M.; Deem, M. W.
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 433, Issue 1889
First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004
- Van de Walle, Chris G.; Neugebauer, Jörg
- Journal of Applied Physics, Vol. 95, Issue 8
Electronic structure of MnSb
journal, February 1985
- Coehoorn, R.; Haas, C.; de Groot, R. A.
- Physical Review B, Vol. 31, Issue 4
Influence of interstitial Mn on magnetism in the room-temperature ferromagnet
journal, June 2015
- Taylor, A. E.; Berlijn, T.; Hahn, S. E.
- Physical Review B, Vol. 91, Issue 22
Magnetic Disturbance around the Interstitial-Site Mn Atom in MnSb
journal, February 1980
- Yamaguchi, Yasuo; Watanabe, Hiroshi
- Journal of the Physical Society of Japan, Vol. 48, Issue 2
Density Functional Modeling of the Local Structure of Kaolinite Subjected to Thermal Dehydroxylation
journal, April 2010
- White, Claire E.; Provis, John L.; Proffen, Thomas
- The Journal of Physical Chemistry A, Vol. 114, Issue 14
EXPGUI , a graphical user interface for GSAS
journal, April 2001
- Toby, Brian H.
- Journal of Applied Crystallography, Vol. 34, Issue 2
Localized Magnetic States in Metals
journal, October 1961
- Anderson, P. W.
- Physical Review, Vol. 124, Issue 1
Local Atomic Ordering in BaTaO 2 N Studied by Neutron Pair Distribution Function Analysis and Density Functional Theory
journal, August 2007
- Page, Katharine; Stoltzfus, Matthew W.; Kim, Young-Il
- Chemistry of Materials, Vol. 19, Issue 16
Combining density functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure of metastable materials: the case of metakaolin
journal, January 2010
- White, Claire E.; Provis, John L.; Proffen, Thomas
- Physical Chemistry Chemical Physics, Vol. 12, Issue 13
Crystal Magnetic Anisotropy and Magnetization of MnSb
journal, July 1968
- Okita, Toshimichi; Makino, Yoshimi
- Journal of the Physical Society of Japan, Vol. 25, Issue 1
Oxide chemistry and local structure of PbZrxTi1-xO3 studied by density-functional theory supercell calculations
journal, April 2004
- Grinberg, Ilya; Cooper, Valentino; Rappe, Andrew
- Physical Review B, Vol. 69, Issue 14
Relationship between local structure and phase transitions of a disordered solid solution
journal, October 2002
- Grinberg, Ilya; Cooper, Valentino R.; Rappe, Andrew M.
- Nature, Vol. 419, Issue 6910
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Defects in Doped LaGaO 3 Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics
journal, November 2011
- Blanc, Frédéric; Middlemiss, Derek S.; Gan, Zhehong
- Journal of the American Chemical Society, Vol. 133, Issue 44
RMCProfile: reverse Monte Carlo for polycrystalline materials
journal, July 2007
- Tucker, Matthew G.; Keen, David A.; Dove, Martin T.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 33
Electronic state of cations in NiAs type compounds containing Mn
journal, January 1980
- Watanabe, H.; Yamaguchi, Y.
- Journal of Magnetism and Magnetic Materials, Vol. 15-18
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals
journal, July 2007
- Farrow, C. L.; Juhas, P.; Liu, J. W.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 33
Special quasirandom structures
journal, July 1990
- Zunger, Alex; Wei, S.-H.; Ferreira, L. G.
- Physical Review Letters, Vol. 65, Issue 3, p. 353-356
Magnetic phase diagram of the system Mn 1-x Cr x Sb (0⩽x⩽1)
journal, June 1982
- Reimers, W.; Hellner, E.; Treutmann, W.
- Journal of Physics C: Solid State Physics, Vol. 15, Issue 16
Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5
journal, January 2014
- Dervişoğlu, Rıza; Middlemiss, Derek S.; Blanc, Frédéric
- Physical Chemistry Chemical Physics, Vol. 16, Issue 6
A dedicated powder diffraction beamline at the Advanced Photon Source: Commissioning and early operational results
journal, August 2008
- Wang, Jun; Toby, Brian H.; Lee, Peter L.
- Review of Scientific Instruments, Vol. 79, Issue 8
BaCe1-xPdxO3-δ (0 ≤ x ≤ 0.1): Redox Controlled Ingress and Egress of Palladium in a Perovskite.
journal, June 2007
- Li, Jun; Singh, Udayshankar G.; Bennett, Joseph W.
- ChemInform, Vol. 38, Issue 24
The existence region and the magnetic and electrical properties of MnSb
journal, October 1967
- Teramoto, I.; van Run, A. M. J. G.
- Solid State Communications, Vol. 5, Issue 10
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
PDFgetX3: A rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions
text, January 2012
- Juhas, Pavol; Davis, Timur; Farrow, Christopher L.
- arXiv
Anomalous magneto-structural behavior of MnBi explained: a path towards an improved permanent magnet
text, January 2013
- Zarkevich, N. A.; Wang, L. -L.; Johnson, D. D.
- arXiv