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Title: Spin tune mapping as a novel tool to probe the spin dynamics in storage rings
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  1. We present a new implementation for computing spin–orbit couplings (SOCs) within a time-dependent density-functional theory (TD-DFT) framework in the standard spin-conserving formulation as well in the spin–flip variant (SF-TD-DFT). This approach employs the Breit–Pauli Hamiltonian and Wigner–Eckart’s theorem applied to the reduced one-particle transition density matrices, together with the spin–orbit mean-field treatment of the two-electron contributions. We use a state-interaction procedure and compute the SOC matrix elements using zero-order non-relativistic states. Benchmark calculations using several closed-shell organic molecules, diradicals, and a single-molecule magnet illustrate the efficiency of the SOC protocol. The results for organic molecules (described by standard TD-DFT) show that SOCs are insensitive to the choice of the functional or basis sets, as long as the states of the same characters are compared. In contrast, the SF-TD-DFT results for small diradicals (CH 2 , [Formula: see text], SiH 2 , and [Formula: see text]) show strong functional dependence. The spin-reversal energy barrier in a Fe(III) single-molecule magnet computed using non-collinear SF-TD-DFT (PBE0, ωPBEh/cc-pVDZ) agrees well with the experimental estimate. 
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  2. For applications such as spin accumulation sensors for next-generation hard disk drive read heads, and for fundamental research, it is desirable to increase the spin signal in metallic non-local spin valves, which are central devices in spintronics. To this end, here, we report on the integration of high-spin-polarization Co–Fe binary alloy ferromagnetic injectors and detectors in Al-based non-local spin valves. Room-temperature deposition on amorphous substrates from an alloy target is shown to generate smooth, polycrystalline (110-textured), solid-solution body-centered-cubic Co75Fe25 films, which we characterize by energy dispersive x-ray spectroscopy, x-ray diffraction, x-ray reflectivity, atomic force microscopy, and electronic transport. Simple integration into transparent-interface Al non-local spin valves is then shown to realize up to a factor of ∼5 enhancement of the spin signal relative to Co, with full quantitative analysis yielding strikingly temperature-independent current spin polarizations exceeding 60%. We make a detailed quantitative comparison of these values with prior literature, concluding that Co–Fe alloys present a remarkably facile route to higher spin polarization and spin signals in non-local spin valves, with minimal barrier to adoption. 
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