Chemical-substitution-driven giant anomalous Hall and Nernst effects in magnetic cubic Heusler compounds

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 candidates with chemical substitutions exhibit outstanding enhancement in AHCs and ANCs, such as (Co0.8Ni0.2)2FeSn with considerable AHC and ANC values of −2567.78 S cm−1 and 8.27 Am−1K−1, respectively, and (Rh0.8Ru0.2)2MnIn with an AHC of 1950.49 S cm−1. In particular, an extraordinary ANC of 8.57 Am−1K−1 is identified exclusively in Rh2Co0.7Fe0.3In, nearly double the maximum value of 4.36 Am−1K−1 observed in the stoichiometric Rh2CoIn. 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.