Chemical-substitution-driven giant anomalous Hall and Nernst effects in magnetic cubic Heusler compounds
arxiv(2023)
摘要
Chemical substitution efficiently optimizes the physical properties of
Heusler compounds, especially their anomalous transport properties, including
anomalous Hall conductivity (AHC) and anomalous Nernst conductivity (ANC). This
study systematically investigates the effect of chemical substitution on AHC
and ANC in 1493 magnetic cubic Heusler compounds using high-throughput
first-principles calculations. Notable trends emerge in Co- and Rh-based
compounds, where chemical substitution effectively enhances the AHC and ANC.
Intriguingly, certain chemically substituted candidates exhibit outstanding
enhancement in AHCs and ANCs, such as (Co_0.8Ni_0.2)_2FeSn with
considerable AHC and ANC values of -2567.78 S cm^-1 and 8.27 A
m^-1K^-1, respectively, and (Rh_0.8Ru_0.2)_2MnIn with an AHC
of 1950.49 S cm^-1. In particular, an extraordinary ANC of 8.57 A
m^-1K^-1 is identified exclusively in Rh_2Co_0.7Fe_0.3In,
nearly double the maximum value of 4.36 A m^-1K^-1 observed in the
stoichiometric Rh_2CoIn. A comprehensive band structure analysis underscores
that the notable enhancement in ANC arises from the creation and modification
of the energy-dependent nodal lines through chemical substitution. This
mechanism generates a robust Berry curvature, resulting in significant ANCs.
These findings emphasize the pivotal role of chemical substitution in
engineering high-performance materials, thereby expanding the horizons of
transport property optimization within Heusler compounds.
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