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arxiv 1907.04267 v2 pith:2DUMXW6P submitted 2019-07-09 cond-mat.mtrl-sci

Magnetic instabilities in doped Fe₂YZ full-Heusler thermoelectric compounds

classification cond-mat.mtrl-sci
keywords thermoelectricapplicationscompoundsfactorinstabilitymagneticmaterialspower
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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Thermoelectricity is a promising avenue for harvesting energy but large-scale applications are still hampered by the lack of highly-efficient low-cost materials. Recently, Fe$_2YZ$ Heusler compounds were predicted theoretically to be interesting candidates with large thermoelectric power factor. Here, we show that under doping conditions compatible with thermoelectric applications, these materials are prone to an unexpected magnetic instability detrimental to their thermoelectric performance. We rationalize the physics at the origin of this instability, provide guidelines for avoiding it and discuss its impact on the thermoelectric power factor. Doing so, we also point out the shortcomings of the rigid band approximation commonly used in high-throughput theoretical searches of new thermoelectrics.

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