Chemical Doping-Driven Giant Anomalous Hall and Nernst Conductivity in Magnetic Cubic Heusler Compounds

Abstract

Chemical doping 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 doping 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 doping effectively enhances the AHC and ANC. Intriguingly, certain doped candidates exhibit outstanding enhancement in AHCs and ANCs, such as (Co$_0.8$Ni$_0.2$)$_2$FeSn with considerable AHC and ANC values of $-2567.78$~S,cm$^-1$ and $8.27$~A,m$^-1$K$^-1$, respectively, and (Rh$_0.8$Ru$_0.2$)$_2$MnIn with an AHC of $1950.49$~S,cm$^-1$. In particular, an extraordinary ANC of $8.57$~A,m$^-1$K$^-1$ is identified exclusively in Rh$_2$Co$_0.7$Fe$_0.3$In, nearly double the maximum value of $4.36$~A,m$^-1$K$^-1$ observed in the stoichiometric Rh$_2$CoIn. 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 doping. This mechanism generates a robust Berry curvature, resulting in significant ANCs. These findings emphasize the pivotal role of chemical doping in engineering high-performance materials, thereby expanding the horizons of transport property optimization within Heusler compounds.

Terumasa Tadano

Researcher of Materials Science

My research interests include development of computational methods and softwares for predicting thermal properties of solids, and application of machine-learning methods to material science study