First-principle study of surface structure estimation in $L1_0$-FePd(001)/graphene heterojunction

• DOI: 10.48550/arxiv.2502.00328
• Publication Date: 2025-02-01
• Authors: Ryusuke Endo; Naohiro Matsumoto; Samuel Vergara; Masaki Kobayashi; Hikari Shinya; Hiroshi Naganuma; Tomoya Ono; Mitsuharu Uemoto
• Keywords: Condensed Matter - Materials Science; Condensed Matter - Mesoscale and Nanoscale Physics; Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences

In this study, we present a theoretical and computational investigation of the atomic-scale structure heterointerface formed between (001) surface $L1_0$-ordered iron palladium (FePd) alloy graphene (Gr), namely, $L1_0$-FePd(001)/Gr. Using density functional theory (DFT) calculations, demonstrate that topmost layer consisting Pd (Pd-terminated surface) becomes more energetically stable than Fe, Pd-terminated surfaces are not conducive to Gr adsorption. On other hand, under oxygen atmosphere conditions, our calculation suggests presence Fe-terminated with Gr-covered structures reproducing recent experimental observations; besides, Fe-O bonds by oxidization is also consistent X-ray photoelectron spectroscopy. These findings crucial for understanding fabrication processes interfaces in Fe-based $L1_0$ materials.