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Register a new userMagnetic interactions in strongly correlated systems: spin and orbital contributions
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We present a technique to map an electronic model with local interactions (a generalized multi-orbital Hubbard model) onto an effective model of interacting classical spins, by requiring that the thermodynamic potentials associated to spin rotations in the two systems are equivalent up to second order in the rotation angles. This allows to determine the parameters of relativistic and non-relativistic magnetic interactions in the effective spin model in terms of equilibrium Greens functions of the electronic model. The Hamiltonian of the electronic system includes, in addition to the non-relativistic part, relativistic single-particle terms such as the Zeeman coupling to an external magnetic fields, spin-orbit coupling, and arbitrary magnetic anisotropies; the orbital degrees of freedom of the electrons are explicitly taken into account. We determine the complete relativistic exchange tensors, accounting for anisotropic exchange, Dzyaloshinskii-Moriya interactions, as well as additional non-diagonal symmetric terms (which may include dipole-dipole interaction). Our procedure provides the complete exchange tensors in a unified framework, including previously disregarded features such as the vertices of two-particle Greens functions and non-local self-energies. We do not assume any smallness in spin-orbit coupling, so our treatment is in this sense exact. Finally, we show how to distinguish and address separately the spin, orbital and spin-orbital contributions to magnetism.
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We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin dynamics. We derive expressions for dynamical exchange parameters in terms of non-equilibrium electronic Green functions and self-energies, which can be computed, e.g., with the methods of time-dependent dynamical mean-field theory. Moreover, we find that a correct description of the system requires, in addition to exchange, a new kind of magnetic interaction, that we name twist exchange, which formally resembles Dzyaloshinskii-Moriya coupling, but is not due to spin-orbit, and is actually due to an effective three-spin interaction. Our theory allows the evaluation of the related time-dependent parameters as well.
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic approximation for the local self-energy. Starting from the local moment paramagnetic state described by DMFT we derive inter-site interactions by considering the response of the DMFT grand potential to small fluctuations of atomic configurations on two neighboring sites. The present method is validated by applying it to one-band and two-band e$_g$ Hubbard models on the simple-cubic 3$d$ lattice. It is also applied to study the spin-orbital order in the parent cubic structure of ternary chromium fluoride KCrF$_3$. We obtain the onset of a G-type antiferro-orbital order at a significantly lower temperature compared to that in real distorted KCrF$_3$. In contrast, its layered A-type antiferromagnetic order and Neel temperature are rather well reproduced. The calculated full Kugel-Khomskii Hamiltonian contains spin-orbital coupling terms inducing a misalignment in the antiferro-orbital order upon the onset of antiferromagnetism.
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of ``local force theorem in the density functional theory is proven for highly correlated systems. The expressions for effective exchange parameters, Dzialoshinskii- Moriya interaction, and magnetic anisotropy are derived. The first-principle calculations of magnetic excitation spectrum for ferromagnetic iron, with the local correlation effects from the numerically exact QMC-scheme is presented.
Recent progress in neutron spin-echo spectroscopy by means of longitudinal Modulation of IntEnsity with Zero Effort (MIEZE) is reviewed. Key technical characteristics are summarized which highlight that the parameter range accessible in momentum and energy, as well as its limitations, are extremely well understood and controlled. Typical experimental data comprising quasi-elastic and inelastic scattering are presented, featuring magneto-elastic coupling and crystal field excitations in Ho2Ti2O7, the skyrmion lattice to paramagnetic transition under applied magnetic field in MnSi, ferromagnetic criticality and spin waves in Fe. In addition bench marking studies of the molecular dynamics in H2O are reported. Taken together, the advantages of MIEZE spectroscopy in studies at small and intermediate momentum transfers comprise an exceptionally wide dynamic range of over seven orders of magnitude, the capability to perform straight forward studies on depolarizing samples or under depolarizing sample environments, as well as on incoherently scattering materials.
We discuss the problem of a possible violation of the optical sum rule in the normal (non superconducting) state of strongly correlated electronic systems, using our recently proposed DMFT+Sigma approach, applied to two typical models: the hot - spot model of the pseudogap state and disordered Anderson - Hubbard model. We explicitly demonstrate that the general Kubo single band sum rule is satisfied for both models. However, the optical integral itself is in general dependent on temperature and characteristic parameters, such as pseudogap width, correlation strength and disorder scattering, leading to effective violation of the optical sum rule, which may be observed in the experiments.
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