Journal
PHYSICAL REVIEW B
Volume 95, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.95.184438
Keywords
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Funding
- European Community's 7th Framework Programme under DRREAM [310748]
- U.K. EPSRC [EP/J006750/1, EP/M028941/1]
- EPSRC [EP/M028941/1, EP/J006750/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/M028941/1, 1508885, EP/J006750/1] Funding Source: researchfish
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We model changes of magnetic ordering in Mn-based antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a noncollinear spin-polarized 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 Mn(3)AN (A = Rh, Pd, Ag, Co, Ni, Zn, Ga, In, Sn) at zero temperature. Building on the robustness of the effect we focus onMn(3)GaN 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 stabilized 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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