Structure magnetique et rotation de spin de Mn3NiN

Copyright and reuse:The Warwick Research Archive Portal (WRAP) makes this work by researchers of the University of Warwick available open access under the following conditions. Copyright © and all moral rights to the version of the paper presented here belong to the individual author(s) and/or other copyright owners. To the extent reasonable and practicable the material made available in WRAP has been checked for eligibility before being made available.Copies of full items can be used for personal research or study, educational, or not-for-profit purposes without prior permission or charge. Provided that the authors, title and full bibliographic details are credited, a hyperlink and/or URL is given for the original metadata page and the content is not changed in any way. Publisher statement: © 2017 American Physical Society A note on versions:The version presented here may differ from the published version or, version of record, if you wish to cite this item you are advised to consult the publisher's version. Please see the 'permanent WRAP URL' above for details on accessing the published version and note that access may require a subscription. We model changes of magnetic ordering in Mn-antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a non-collinear spin-polarised density functional theory to compare the response of the geometrically frustrated exchange interactions to a tetragonal symmetry breaking (the so called piezomagnetic effect) across a range of Mn3AN (A = Rh, Pd, Ag, Co, Ni, Zn, Ga, In, Sn) at zero temperature. Building on the robustness of the effect we focus on Mn3GaN and extend our study to finite temperature using the disordered local moment (DLM) first-principles electronic structure theory to model the interplay between the ordering of Mn magnetic moments and itinerant electron states. We discover a rich temperature-strain magnetic phase diagram with two previously unreported phases stabilised by strains larger than 0.75% and with transition temperatures strongly dependent on strain. We propose an elastocaloric cooling cycle crossing two of the available phase transitions to achieve simultaneously a large isothermal entropy change (due to the first order transition) and a large adiabatic temperature change (due to the second order transition).

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“…1 as the most stable structure in agreement with early neutron diffraction studies 17,18,33 and with our zerotemperature simulations of sec. II.…”

Section: A Unstrained Cubic Systemsupporting

confidence: 91%

Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

et al. 2017

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“…We used copper (purity 99.99%) and the corresponding thermal expansion data of pure copper. 18,19) The T dependence of lattice constant measured by X-ray diffraction were reported for A ¼ Ni, 10) Zn, 11) Ga, 13) and Ag. 12) Our ÁL=L data for stoichiometric Mn 3 AN are in quantitative agreement with previous results from X-ray diffraction studies, thus validating our thermal expansion measurement.…”

Section: Methodsmentioning

confidence: 99%

“…6,7) Antiperovskite manganese nitrides Mn 3 AN (A ¼ Zn, Ga, etc) are well-known for their large MVE. [8][9][10][11][12][13][14][15] For these nitrides the large volume expansion is triggered by the magnetic transition from the high-temperature (high-T) paramagnetic phase to the low-T antiferromagnetic (AF) ordered phase with the triangular À 5g structure. This expansion is isotropic because the crystal structure remains cubic at the transition.…”

Section: Introductionmentioning

confidence: 99%

Magnetovolume Effect and Negative Thermal Expansion in Mn3(Cu1−xGex)N

Takenaka

Takagi

2006

Mater. Trans.

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Metallic manganese nitrides Mn 3 AN (A ¼ Zn, Ga, etc) are well-known for their large magnetovolume effect (MVE), i.e., a discontinuous volume expansion at the magnetic transition. However, MVE is exceptionally absent in Mn 3 CuN. We found that MVE is recovered by a small amount of Ge in the Cu site. This revival seems to coincide with recovery of the cubic structure. By further Ge doping, the volume expansion becomes gradual (ÁT $ 100 K) and large negative thermal expansion (NTE) is exhibited around room temperature [ ¼ À12 Â 10 À6 K À1 (: coefficient of linear thermal expansion) for Mn 3 (Cu 0:5 Ge 0:5 )N]. Such a large, isotropic and non-hysteretic NTE is desirable for practical applications.

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“…12 The previous report has demonstrated that Mn 3 NiN undergoes a paramagnetic (PM) to antiferromagnetic (AFM) transition at T N $ 266 K. 19 The magnetic structure of Mn 3 NiN has been previously investigated by Fruchart et al 19 and Gomonaj et al 20 The cubic primitive cell contains three magnetic Mn atoms. Below 180 K, the Mn spins form a triangular AFM structure with the spins of the manganese atoms aligned along the [1 1 0], [1 0 1], and [0 1 1] directions.…”

Section: Introductionmentioning

confidence: 97%

Spin-glass-like behavior and negative thermal expansion in antiperovskite Mn3Ni1−xCuxN compounds

Ding

Wang

Sun

et al. 2015

Journal of Applied Physics

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Structure magnetique et rotation de spin de Mn3NiN

Cited by 64 publications

References 4 publications

Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

Magnetovolume Effect and Negative Thermal Expansion in Mn<SUB>3</SUB>(Cu<SUB>1−<I>x</I></SUB>Ge<I><SUB>x</SUB></I>)N

Spin-glass-like behavior and negative thermal expansion in antiperovskite Mn3Ni1−xCuxN compounds

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Structure magnetique et rotation de spin de Mn3NiN

Cited by 64 publications

References 4 publications

Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

Magnetovolume Effect and Negative Thermal Expansion in Mn<SUB>3</SUB>(Cu<SUB>1&minus;<I>x</I></SUB>Ge<I><SUB>x</SUB></I>)N

Spin-glass-like behavior and negative thermal expansion in antiperovskite Mn3Ni1−xCuxN compounds

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Magnetovolume Effect and Negative Thermal Expansion in Mn<SUB>3</SUB>(Cu<SUB>1−<I>x</I></SUB>Ge<I><SUB>x</SUB></I>)N