Tuning magnetic interactions of Co and 4$d$ transition-metal atomic bilayers on Re(0001) via interface engineering (2312.04409v1)

Abstract: Employing $\textit{ab-initio}$ density functional theory (DFT), we performed a systematic investigation of the electronic structures and the magnetic properties of atomic bilayers composed of a 4$d$ transition-metal layer (Rh, Pd and Ru) and a Co layer on the Re(0001) surface. Our DFT calculations reveal the influence of the bilayer composition and their stacking sequence on the magnetic ground state and magnetic interactions. We obtain the magnetic interactions by mapping the total energies onto an effective spin Hamiltonian which contains the exchange interaction and the Dzyaloshinskii-Moriya interaction (DMI) as well as the magnetocrystalline anisotropy energy (MAE). We observe noticeable changes in bilayer hybridization due to variation in bilayer composition and overlayer symmetry, leading to significant variation in magnetic interactions. In all considered systems, the nearest-neighbor exchange interaction is ferromagnetic, however, the value varies by up to a factor of 5. The effective, nearest-neighbor DMI constant exhibits variation in sign over the films considered, favoring either right- (clockwise) or left-handed (anticlockwise) cycloidal spin spirals. The value of the DMI changes by up to a factor of 27 among the films. For most of the systems, the MAE favors an out-of-plane easy magnetization axis, however, for hcp-Co/Rh and hcp-Co/Ru bilayers on Re(0001), it prefers an in-plane magnetization axis. The magnitude of the MAE varies from a small value of about 0.1 meV/Co atom up to about 2 meV/Co atom for Co/Pd bilayers. The spin spiral energy dispersion curve rises quite quickly close to the ferromagnetic state for films in which the Co layer is adjacent to the vacuum indicating a large effective exchange constant which stabilizes a ferromagnetic ground state in Co/$4d$ bilayers on Re(0001).