Superior magnetic and mechanical property of MnFe3N driven by electron correlation and lattice anharmonicity

Wu, Hao; Sun, Hong; Chen, Changfeng

doi:10.1103/PhysRevB.91.064102

Title: Superior magnetic and mechanical property of ${MnFe}_{3} N$ driven by electron correlation and lattice anharmonicity

Journal Article · Thu Feb 05 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.064102· OSTI ID:1332490

Wu, Hao ^[1]; Sun, Hong ^[1]; Chen, Changfeng ^[2]

Shanghai Jiao Tong Univ., Shanghai (China)
Univ. of Nevada, Las Vegas, NV (United States)

Manganese-substitution-doped iron nitride MnFe₃N holds great promise for applications in high-density magnetic recording and spintronic devices. However, existing theory contradicts experimental results on the structural and magnetic stability of MnFe₃N, and the underlying mechanisms remain elusive. Here we demonstrate by first-principles calculations that the ferromagnetic state with enhanced magnetization in MnFe₃N is driven by the electron correlation effect not previously considered. We further reveal a large nonlinear shear plasticity, which produces an unexpectedly high shear strength in MnFe₃N despite its initial ductile nature near the equilibrium structure. Moreover, we identify strong lattice anharmonicity that plays a pivotal role in stabilizing MnFe₃N under high pressures at room temperature. These remarkable properties stem from the intriguing bonding nature of the parent compound Fe₄N. Lastly, our results explain experimental results and offer insights into the fundamental mechanisms for the superior magnetic and mechanical properties of MnFe₃N.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Univ. of Nevada, Las Vegas, NV (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0001982

OSTI ID:: 1332490

Alternate ID(s):: OSTI ID: 1180768

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 6; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 9 works

Citation information provided by
Web of Science

References (57)

Influence of gas nitriding on fatigue resistance of maraging steel Hussain, K. International Journal of Fatigue, Vol. 21, Issue 2 https://doi.org/10.1016/S0142-1123(98)00063-2	journal	February 1999
The influence of the ion current density on plasma nitriding process Ochoa, E. A.; Figueroa, C. A.; Alvarez, F. Surface and Coatings Technology, Vol. 200, Issue 7 https://doi.org/10.1016/j.surfcoat.2004.09.004	journal	December 2005
Improved wear resistance of P/M tool steel alloy with different vanadium contents after ion nitriding Riofano, R. M. Muñoz; Casteletti, L. C.; Canale, L. C. F. Wear, Vol. 265, Issue 1-2 https://doi.org/10.1016/j.wear.2007.08.019	journal	June 2008
Plasma nitriding to selective laser sintering parts made of SCM430 powder Nakamoto, Takayuki; Shirakawa, Nobuhiko; Ueda, Nobuhiro Surface and Coatings Technology, Vol. 202, Issue 22-23 https://doi.org/10.1016/j.surfcoat.2008.06.095	journal	August 2008
Structure determination of γ′-Fe4N and ϵ-Fe3N Jacobs, H.; Rechenbach, D.; Zachwieja, U. Journal of Alloys and Compounds, Vol. 227, Issue 1 https://doi.org/10.1016/0925-8388(95)01610-4	journal	August 1995
Pressure effects on the electronic properties and the magnetic ground state of γ′-Fe4N Yang, C. L.; Abd-Elmeguid, M. M.; Micklitz, H. Journal of Magnetism and Magnetic Materials, Vol. 151, Issue 1-2 https://doi.org/10.1016/0304-8853(95)00530-7	journal	November 1995
Pressure-Induced Magnetic Transition in Fe ₄ N Probed by Fe K -edge XMCD Measurement Ishimatsu, Naoki; Maruyama, Hiroshi; Kawamura, Naomi Journal of the Physical Society of Japan, Vol. 72, Issue 9 https://doi.org/10.1143/JPSJ.72.2372	journal	September 2003
A high-pressure X-ray diffraction study of iron nitrides: Implications for Earth's core Adler, Jennifer F. Journal of Geophysical Research, Vol. 110, Issue B1 https://doi.org/10.1029/2004JB003103	journal	January 2005
Spin polarization of Fe4N thin films determined by point-contact Andreev reflection Narahara, A.; Ito, K.; Suemasu, T. Applied Physics Letters, Vol. 94, Issue 20 https://doi.org/10.1063/1.3140459	journal	May 2009
High-pressure high-temperature phase transition of γ′-Fe4N Niewa, R.; Rau, D.; Wosylus, A. Journal of Alloys and Compounds, Vol. 480, Issue 1 https://doi.org/10.1016/j.jallcom.2008.09.178	journal	July 2009
Negative spin polarization at the Fermi level in Fe ₄ N epitaxial films by spin-resolved photoelectron spectroscopy Ito, Keita; Okamoto, Kazuaki; Harada, Kazunori Journal of Applied Physics, Vol. 112, Issue 1 https://doi.org/10.1063/1.4733327	journal	July 2012
High pressure high-temperature behavior and magnetic properties of Fe ₄ N: experiment and theory Guo, Kai; Rau, Dieter; von Appen, Jörg High Pressure Research, Vol. 33, Issue 3 https://doi.org/10.1080/08957959.2013.809715	journal	June 2013
Magnetic Properties and the Electric Field Gradients of Fe4N and Fe4C Ogura, M.; Akai, H. Hyperfine Interactions, Vol. 158, Issue 1-4 https://doi.org/10.1007/s10751-005-9002-x	journal	November 2004
Theoretical analysis of highly spin-polarized transport in the iron nitride ${Fe}_{4} N$ Kokado, Satoshi; Fujima, Nobuhisa; Harigaya, Kikuo Physical Review B, Vol. 73, Issue 17 https://doi.org/10.1103/PhysRevB.73.172410	journal	May 2006
Elastic anisotropy of γ′-Fe4N and elastic grain interaction in γ′-Fe4N1−y layers on α-Fe: First-principles calculations and diffraction stress measurements Gressmann, T.; Wohlschlögel, M.; Shang, S. Acta Materialia, Vol. 55, Issue 17 https://doi.org/10.1016/j.actamat.2007.07.001	journal	October 2007
Study of the magnetic and electronic properties of the Fe4N with pressure Gil Rebaza, A. V.; Desimoni, J.; Peltzer y. Blancá, E. L. Physica B: Condensed Matter, Vol. 404, Issue 18 https://doi.org/10.1016/j.physb.2009.06.130	journal	October 2009
Anomalous strength anisotropy of γ′-Fe4N identified by first-principles calculations Yang, Jun; Sun, Hong; Chen, Changfeng Applied Physics Letters, Vol. 94, Issue 15 https://doi.org/10.1063/1.3120550	journal	April 2009
The magnetization of γ′-Fe ₄ N: theory vs. experiment Blancá, Eitel L. Peltzer y.; Desimoni, Judith; Christensen, Niels E. physica status solidi (b), Vol. 246, Issue 5 https://doi.org/10.1002/pssb.200844401	journal	May 2009
Relations of electronic energies and magnetic moments of tetra-3d metal (Mn, Fe, Co and Ni) nitrides calculated using a plane-wave basis method Imai, Yoji; Takahashi, Yasuhiko; Kumagai, Toshiya Journal of Magnetism and Magnetic Materials, Vol. 322, Issue 18 https://doi.org/10.1016/j.jmmm.2010.04.004	journal	September 2010
Spin-polarized electronic band structures of the Fe4N–Co4N system Takahashi, Yasuhiko; Imai, Yoji; Kumagai, Toshiya Journal of Magnetism and Magnetic Materials, Vol. 323, Issue 23 https://doi.org/10.1016/j.jmmm.2011.05.030	journal	December 2011
Pressure Influence on the Stability and Formation of γ - Fe4N when Transformed into Fe4O dos Santos, A. V.; Santos, J. V.; Costa, Marcos A. Materials Research, Vol. 16, Issue 6 https://doi.org/10.1590/S1516-14392013005000118	journal	July 2013
Predicted stability, structures, and magnetism of 3d transition metal nitrides: the M4N phases Fang, Chang-Ming; Koster, Rik S.; Li, Wun-Fan RSC Advances, Vol. 4, Issue 16 https://doi.org/10.1039/c3ra47385f	journal	January 2014
High-quality epitaxial iron nitride films grown by gas-assisted molecular-beam epitaxy Borsa, D. M.; Grachev, S.; Boerma, D. O. Applied Physics Letters, Vol. 79, Issue 7 https://doi.org/10.1063/1.1392980	journal	August 2001
Growth and characterization of sputtered epitaxial γ′Fe4N and NbN films and bilayers using electron backscatter diffraction patterns and magnetometry Loloee, R.; Nikolaev, K. R.; Pratt, W. P. Applied Physics Letters, Vol. 82, Issue 19 https://doi.org/10.1063/1.1573356	journal	May 2003
Structure and magnetism of single-phase epitaxial $γ^{'} - {Fe}_{4} N$ Costa-Krämer, J. L.; Borsa, D. M.; García-Martín, J. M. Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/PhysRevB.69.144402	journal	April 2004
Mechanisms of epitaxial growth and magnetic properties of $γ^{'} {− Fe}_{4} N (100)$ films on $Cu (100)$ Gallego, J. M.; Grachev, S. Yu.; Borsa, D. M. Physical Review B, Vol. 70, Issue 11 https://doi.org/10.1103/PhysRevB.70.115417	journal	September 2004
Electronic structure of ultrathin $γ^{'} − {Fe}_{4} N$ (100) films epitaxially grown on Cu(100) Navio, Cristina; Alvarez, Jesus; Capitan, Maria Jose Physical Review B, Vol. 75, Issue 12 https://doi.org/10.1103/PhysRevB.75.125422	journal	March 2007
Calculated electronic and magnetic structure of the nitrides ${NiFe}_{3}$ N and ${PdFe}_{3}$ N Mohn, P.; Schwarz, K.; Matar, S. Physical Review B, Vol. 45, Issue 8 https://doi.org/10.1103/PhysRevB.45.4000	journal	February 1992
Electronic structure and magnetic properties of MnFe3N Paduani, C. Journal of Applied Physics, Vol. 96, Issue 3 https://doi.org/10.1063/1.1763244	journal	August 2004
Predicting New Ferromagnetic Nitrides from Electronic Structure Theory: IrFe3N and RhFe3N von Appen, J�rg; Dronskowski, Richard Angewandte Chemie International Edition, Vol. 44, Issue 8 https://doi.org/10.1002/anie.200462247	journal	February 2005
Elastic properties of MFe3N (M=Ni, Pd, Pt) studied by ab initio calculations Music, Denis; Schneider, Jochen M. Applied Physics Letters, Vol. 88, Issue 3 https://doi.org/10.1063/1.2165285	journal	January 2006
Elastic and electronic properties of CoFe3N, RhFe3N, and IrFe3N from first principles Wu, Zhijian; Meng, Jian Applied Physics Letters, Vol. 90, Issue 24 https://doi.org/10.1063/1.2748094	journal	June 2007
First-principles investigation on the elastic, magnetic and electronic properties of MFe3N (M=Fe, Ru, Os) Zhao, Erjun; Xiang, Hongping; Meng, Jian Chemical Physics Letters, Vol. 449, Issue 1-3 https://doi.org/10.1016/j.cplett.2007.10.036	journal	November 2007
Study on the oscillatory behaviour of the lattice parameter in ternary iron–nitrogen compounds Gil Rebaza, A. V.; Desimoni, J.; Peltzer y. Blancá, E. L. Physica B: Condensed Matter, Vol. 407, Issue 16 https://doi.org/10.1016/j.physb.2011.12.076	journal	August 2012
Electronic structure and magnetic properties of Mn, Co, and Ni substitution of Fe in Fe $_{4}$ N Monachesi, Patrizia; Björkman, Torbjörn; Gasche, Thomas Physical Review B, Vol. 88, Issue 5 https://doi.org/10.1103/PhysRevB.88.054420	journal	August 2013
Mössbauer and X-ray diffraction study of the influence of Mn-doping on the structure of mechanically alloyed Fe nitrides Martínez, J.; Lopardo, L.; Desimoni, J. Journal of Alloys and Compounds, Vol. 557 https://doi.org/10.1016/j.jallcom.2012.12.155	journal	April 2013
Unexpected strain-stiffening in crystalline solids Jiang, Chao; Srinivasan, Srivilliputhur G. Nature, Vol. 496, Issue 7445 https://doi.org/10.1038/nature12008	journal	April 2013
Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory Souvatzis, P.; Eriksson, O.; Katsnelson, M. I. Physical Review Letters, Vol. 100, Issue 9 https://doi.org/10.1103/PhysRevLett.100.095901	journal	March 2008
Relative stability, electronic structure, and magnetism of MnN and (Ga,Mn)N alloys Chan, J. A.; Liu, Jefferson Z.; Raebiger, Hannes Physical Review B, Vol. 78, Issue 18 https://doi.org/10.1103/PhysRevB.78.184109	journal	November 2008
Elastic and electronic properties of MnTi2O4 under pressure: A first-principle study Zhang, T.; Lv, Z. L.; Cheng, Y. Computational Materials Science, Vol. 84 https://doi.org/10.1016/j.commatsci.2013.12.017	journal	March 2014
Ideal Shear Strengths of fcc Aluminum and Copper Roundy, D.; Krenn, C. R.; Cohen, Marvin L. Physical Review Letters, Vol. 82, Issue 13 https://doi.org/10.1103/PhysRevLett.82.2713	journal	March 1999
Theoretical Strength and Cleavage of Diamond Telling, R. H.; Pickard, C. J.; Payne, M. C. Physical Review Letters, Vol. 84, Issue 22 https://doi.org/10.1103/PhysRevLett.84.5160	journal	May 2000
Mechanical Instability and Ideal Shear Strength of Transition Metal Carbides and Nitrides Jhi, Seung-Hoon; Louie, Steven G.; Cohen, Marvin L. Physical Review Letters, Vol. 87, Issue 7 https://doi.org/10.1103/PhysRevLett.87.075503	journal	July 2001
Ideal Pure Shear Strength of Aluminum and Copper Ogata, S. Science, Vol. 298, Issue 5594 https://doi.org/10.1126/science.1076652	journal	October 2002
Superhard Cubic ${B C}_{2} N$ Compared to Diamond Zhang, Yi; Sun, Hong; Chen, Changfeng Physical Review Letters, Vol. 93, Issue 19 https://doi.org/10.1103/PhysRevLett.93.195504	journal	November 2004
Atomistic Deformation Modes in Strong Covalent Solids Zhang, Yi; Sun, Hong; Chen, Changfeng Physical Review Letters, Vol. 94, Issue 14 https://doi.org/10.1103/PhysRevLett.94.145505	journal	April 2005
Colossal Shear-Strength Enhancement of Low-Density Cubic ${BC}_{2} N$ by Nanoindentation Pan, Zicheng; Sun, Hong; Chen, Changfeng Physical Review Letters, Vol. 98, Issue 13 https://doi.org/10.1103/PhysRevLett.98.135505	journal	March 2007
Is Osmium Diboride An Ultra-Hard Material? Yang, Jun; Sun, Hong; Chen, Changfeng Journal of the American Chemical Society, Vol. 130, Issue 23 https://doi.org/10.1021/ja801520v	journal	June 2008
Connecting atomistic and experimental estimates of ideal strength Krenn, C. R.; Roundy, D.; Cohen, Marvin L. Physical Review B, Vol. 65, Issue 13 https://doi.org/10.1103/PhysRevB.65.134111	journal	March 2002
The strength of diamond Eremets, Mikhail I.; Trojan, Ivan A.; Gwaze, Patience Applied Physics Letters, Vol. 87, Issue 14 https://doi.org/10.1063/1.2061853	journal	October 2005
“Ideal” Engineering Alloys Li, Tianshu; Morris, J. W.; Nagasako, N. Physical Review Letters, Vol. 98, Issue 10 https://doi.org/10.1103/PhysRevLett.98.105503	journal	March 2007
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Solution of Schrödinger’s equation for large systems Teter, Michael P.; Payne, Michael C.; Allan, Douglas C. Physical Review B, Vol. 40, Issue 18 https://doi.org/10.1103/PhysRevB.40.12255	journal	December 1989
Self-consistent calculations of the energy bands and bonding properties of $B_{12}$ $C_{3}$ Bylander, D. M.; Kleinman, Leonard; Lee, Seongbok Physical Review B, Vol. 42, Issue 2 https://doi.org/10.1103/PhysRevB.42.1394	journal	July 1990
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976

Cited By (1)

Transition from minority to majority spin transport in iron-manganese nitride Fe _{4− x} Mn _x N films with increasing x Anzai, Akihito; Gushi, Toshiki; Komori, Taro Journal of Applied Physics, Vol. 124, Issue 12 https://doi.org/10.1063/1.5051721	journal	September 2018

Similar Records

Understanding the evolution of anomalous anharmonicity in

{Bi}_{2} {Te}_{3 - x} {Se}_{x}

Journal Article · Wed Mar 08 00:00:00 EST 2017 · Physical Review. B · OSTI ID:1332490

Tian, Yao; Jia, Shuang; Cava, R. J.; +4 more

Highly Tunable Magnetic Phases in Transition-Metal Dichalcogenide

{Fe}_{1 / 3 + δ} {NbS}_{2}

Journal Article · Tue Apr 05 00:00:00 EDT 2022 · Physical Review. X · OSTI ID:1332490

Wu, Shan; Xu, Zhijun; Haley, Shannon C.; +9 more

Itinerant ferromagnetism in van der Waals

{Fe}_{5 - x} {Ge Te}_{2}

crystals above room temperature

Journal Article · Wed Aug 19 00:00:00 EDT 2020 · Physical Review B · OSTI ID:1332490

Zhang, Hongrui; Chen, Rui; Zhai, Kun; +9 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Title: Superior magnetic and mechanical property of MnFe 3 N driven by electron correlation and lattice anharmonicity

Citation Formats

References (57)

Cited By (1)

Similar Records

Related Subjects

Title: Superior magnetic and mechanical property of ${MnFe}_{3} N$ driven by electron correlation and lattice anharmonicity