2025/08/04 by Okan Köksal, Köksal, Okan
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el) #Topological Materials and Phenomena
paper · pdf · doi:10.48550/arxiv.2508.01967
openalex publication_date 2025/08/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Harnessing the interplay of symmetry breaking and spin-orbit coupling, we investigate Rashba spin splitting in buckled honeycomb (SrHfO3)2/(LaAlO3)4(111) superlattices using density functional theory (DFT) calculations with a Hubbard U term and a Wannier-based tight-binding (TB) model. In the non-centrosymmetric P1 phase, pronounced Rashba-type splitting emerges near the M and K points accompanied by a helical in-plane spin texture, while the centrosymmetric P321 phase remains spin-degenerate. A Wannier-based tight-binding Hamiltonian, extended analytically with on-site spin-orbit coupling, reproduces the DFT results. A Rashba coefficient of αR = 0.34 eV ⋅ Angstrom and energy ER = 29 meV are extracted directly from the DFT band structure placing the system among moderately strong oxide Rashba materials. Γ-phonon calculation confirms the dynamical stability of the P1 structure and the results reveal the critical role of symmetry breaking and inter-orbital hybridization in enabling Rashba effects, supported by enhanced imaginary second-nearest-neighbor hoppings and Berry curvature. These findings establish SrHfO3-based buckled heterostructures as a promising platform for engineering Rashba effects in oxide-based spintronic devices.