講演情報
[10a-E208-4]Materials exploration for large anomalous Hall and Nernst effects in L10-based alloys
〇(PC)Ivan Kurniawan1, Guangzong Xing2, Yoshio Miura1,3, Keisuke Masuda1 (1.NIMS, 2.NIMTE, 3.Kyoto Institute of Technology)
キーワード：
anomalous Hall、anomalous Nernst、high-throughput
We performed a high-throughput first-principles investigation of anomalous Hall conductivity (AHC) and anomalous Nernst conductivity (ANC) in chemically substituted L10-based alloys. Using an automated workflow based on Quantum ESPRESSO, Wannier90, and WannierTools, we screened 2251 compositions generated from 67 parent compounds selected from the OQMD database. We find that large AHC and ANC predominantly emerge in NiPt- and CoIr-based alloys, which outperform the widely studied FePt-based systems. Statistical analysis further reveals that L10 alloys with relatively small magnetization (1–2 Bohr magneton) tend to exhibit enhanced AHC and ANC. This trend is associated with small exchange splitting, which allows more bands from both spin channels to remain near the Fermi level and become more effectively modified by chemical substitution. Detailed Berry-curvature analysis of (Co0.8Fe0.2)(Ir0.7Pt0.3) predicts an AHC as large as 2809 S cm-1.