[10a-E208-1~11] 10.1 Emerging materials in spintronics and magnetics (including fabrication and characterization methodologies)

11:00 AM - 11:15 AM JST(2:00 AM - 2:15 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation AwardEnglish Presentation

[10a-E208-8] DFT analysis on adsorption mechanism of the NiFe/hBN interface

〇(D)Naohiro Matsumoto¹, Mitsuharu Uemoto¹, Tomoya Ono¹ (1.Kobe Univ.)

Keywords:

first-principles calculation,two-dimensional materials

Magnesium oxide (MgO) is widely used as a tunnel barrier layer in magnetic tunnel junctions (MTJs), but it suffers from issues such as oxygen defects and lattice mismatch with ferromagnetic electrodes. Recently, two-dimensional (2D) materials have attracted attention as alternative tunnel barriers. In this study, density functional theory (DFT) calculations were performed to investigate the atomic and electronic structures of the permalloy/hBN interface. Structural optimization revealed that the most stable configuration is achieved when the N atom in hBN is adsorbed on the Fe top site. Crystal orbital Hamilton population (COHP) analysis showed that Fe–N orbital hybridization forms bonding states below the Fermi level in the minority-spin channel, stabilizing the interface. Furthermore, electronic structure analyses revealed hybridized Fe 3d-derived states within the hBN band gap after adsorption. These interface states are expected to enhance electron tunneling, indicating the potential of the permalloy/hBN interface for high-performance MTJ applications.