講演情報
[19p-C501-5]High-throughput Calculation of Transverse Transport Properties in Heusler Compounds
〇(P)Guangzong Xing1, Keisuke Masuda1, Terumasa Tadano1, Yoshio Miura1 (1.NIMS)
キーワード：
anomalous Hall conductivity and anomalous Nernst conductivity、chemical doping effect、first-principles calculations
Transverse thermoelectric conversion has attracted much attention in recent years as it provides potential solutions for energy harvesting. In this study, we investigated the anomalous Hall conductivity σxy and the anomalous Nernst conductivity αxy of ~1500 ternary and quaternary full Heusler alloys by means of a high-throughput calculation. The doping effect was simulated using the virtual crystal approximation. We have identified several candidates whose αxy exceeds the maximum values previously reported by experiments. Moreover, the maximum αxy in a small energy range around the Fermi energy is significantly larger than that in the corresponding undoped materials. The electronic structures of doped and undoped compounds have been analyzed to understand the origin of obtained large σxy and αxy.