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Register a new userFingerprints of entangled spin and orbital physics in itinerant ferromagnets via angle resolved $resonant$ photoemission
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Authors
F. Da Pieve
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A novel method for mapping the local spin and orbital nature of the ground state of a system via corresponding flip excitations in both sectors is proposed based on angle resolved resonant photoemission and related diffraction patterns, presented here for the first time via an ab-initio modified one-step theory of photoemission. The analysis is done on the paradigmatic weak itinerant ferromagnet bcc Fe, whose magnetism, seen as a correlation phenomenon given by the coexistence of localized moments and itinerant electrons, and the non-Fermi liquid behaviour at ambient and extreme conditions both remain unclear. The results offer a real space imaging of local pure spin flip and entangled spin flip-orbital flip excitations (even at energies where spin flip transitions are hidden in quasiparticle peaks) and of chiral, vortex-like wavefronts of excited electrons, depending on the orbital character of the bands and the direction of the local magnetic moment. Such effects, mediated by the hole polarization, make resonant photoemission a promising tool to perform a full tomography of the local magnetic properties of a system with a high sensitivity to localization/correlation, even in itinerant or macroscopically non magnetic systems.
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A first principles approach, based on the real space multiple scattering Greens function method, is presented for spin- and angle-resolved resonant photoemission from magnetic surfaces. It is applied to the Fe(010) valence band photoemission excited with circularly polarized X-rays around the Fe L3 absorption edge. When the photon energy is swept through the Fe 2p-3d resonance, the valence band spectra are strongly modified in terms of absolute and relative peak intensities, degree of spin-polarization and light polarization dependence. New peaks in the spin-polarized spectra are identified as spin-flip transitions induced by exchange decay of spin-mixed core-holes. By comparison with single atom and band structure data, it is shown that both intra-atomic and multiple scattering effects strongly influence the spectra. We show how the different features linked to states of different orbital symmetry in the d band are differently enhanced by the resonant effect. The appearance and origin of circular dichroism and spin polarization are analyzed for different geometries of light incidence and electron emission direction, providing guidelines for future experiments.
We have developed the numerical software package $chinook$, designed for the simulation of photoemission matrix elements. This quantity encodes a depth of information regarding the orbital structure of the underlying wavefunctions from which photoemission occurs. Extraction of this information is often nontrivial, owing to the influence of the experimental geometry and photoelectron interference, precluding straightforward solutions. The $chinook$ code has been designed to simulate and predict the ARPES intensity measured for arbitrary experimental configuration, including photon-energy, polarization and spin-projection, as well as consideration of both surface-projected slab and bulk models. This framework then facilitates an efficient interpretation of the photoemission experiment, allowing for a deeper understanding of the electronic structure in addition to the design of new experiments which leverage the matrix element effects towards the objective of selective photoemission from states of particular interest.
A first principles approach for spin and angle resolved resonant photoemission is developed within multiple scattering theory and applied to a Cr(110) surface at the 2$p$-3$d$ resonance. The resonant photocurrent from this non ferromagnetic system is found to be strongly spin polarized by circularly polarized light, in agreement with experiments on antiferromagnetic and magnetically disordered systems. By comparing the antiferromagnetic and Pauli-paramagnetic phases of Cr, we explicitly show that the spin polarization of the photocurrent is independent of the existence of local magnetic moments, solving a long-standing debate on the origin of such polarization. New spin polarization effects are predicted for the paramagnetic phase even with unpolarized light, opening new directions for full mapping of spin interactions in macroscopically non magnetic or nanostructured systems.
The connection between the Fermi surface and charge-density wave (CDW) order is revisited in 2H-TaSe2. Using angle-resolved photoemission spectroscopy, ab initio band structure calculations, and an accurate tight-binding model, we develop the empirical k-resolved susceptibility function, which we use to highlight states that contribute to the susceptibility for a particular q-vector. We show that although the Fermi surface is involved in the peaks in the susceptibility associated with CDW order, it is not through conventional Fermi surface nesting, but rather through finite energy transitions from states located far from the Fermi level. Comparison with monolayer TaSe2 illustrates the different mechanisms that are involved in the absence of bilayer splitting.
The ferrimagnetic spinel $mathrm{CoV_2O_4}$ has been a topic of intense recent interest, both as a frustrated insulator with unquenched orbital degeneracy and as a near-itinerant magnet which can be driven metallic with moderate applied pressure. Here, we report on our recent neutron diffraction and inelastic scattering measurements on powders with minimal cation site disorder. Our main new result is the identification of a weak ($frac{Delta a}{a} sim 10^{-4}$), first order structural phase transition at $T^*$ = 90 K, the same temperature where spin canting was seen in recent single crystal measurements. This transition is characterized by a short-range distortion of oxygen octahedral positions, and inelastic data further establish a weak $Deltasim 1.25 meV$ spin gap at low temperature. Together, these findings provide strong support for the local orbital picture and the existence of an orbital glass state at temperatures below $T^*$.
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