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Register a new userBroken symmetry $G_0W_0$ approach for the evaluation of exchange coupling constants
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Added by
Akseli Mansikkam\\\"aki
Publication date
2020
fields
Physics
and research's language is
English
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The applicability of a broken symmetry version of the $G_0W_0$ approximation to the calculation of isotropic exchange coupling constants has been studied. Using a simple H--He--H model system the results show a significant and consistent improvement of the results over both broken symmetry Hartree--Fock and broken symmetry density functional theory. In the case of more realistic bimetallic Cu(II) complexes, inclusion of the $G_0W_0$ correction does not lead to obvious improvement in the results. The discrepancies are explained by improved description of the interactions within the magnetic orbital space upon inclusion of the $G_0W_0$ corrections but deterioration of the description of charge- and spin-polarization effects outside the magnetic orbital space. Overall the results show that computational methods based on the $GW$ method have a potential to improve computational estimates of exchange coupling constants.
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An approach to account for the effect of thermal lattice vibrations when calculating exchange coupling parameters is presented on the basis of the KKR (Korringa-Kohn-Rostoker) Green function method making use of the alloy analogy model. Using several representative systems, it is shown that depending on the material the effect of thermal lattice vibrations can have a significant impact on the isotropic exchange as well as anisotropic Dzyaloshinskii-Moriya interactions (DMI). This should lead in turn to an additional contribution to the temperature dependence of the magnetic properties of solids, which cannot be neglected in the general case. As an example, we discuss such an influence on the critical temperature of various magnetic phase transitions. In particular, in the case of skyrmion hosting materials, a strong impact of lattice vibrations on the DMI is an additional source for temperature dependent skyrmion stability which should be taken into consideration.
A dramatic increase in the total thermal conductivity (k) is observed in the Hidden Order (HO) state of single crystal URu2Si2. Through measurements of the thermal Hall conductivity, we explicitly show that the electronic contribution to k is extremely small, so that this large increase in k is dominated by phonon conduction. An itinerant BCS/mean-field model describes this behavior well: the increase in kappa is associated with the opening of a large energy gap at the Fermi Surface, thereby decreasing electron-phonon scattering. Our analysis implies that the Hidden Order parameter is strongly coupled to the lattice, suggestive of a broken symmetry involving charge degrees of freedom.
An approach to compute exchange parameters of the Heisenberg model in plane-wave-based methods is presented. This calculation scheme is based on the Greens function method and Wannier function projection technique. It was implemented in the framework of the pseudopotential method and tested on such materials as NiO, FeO, Li2MnO3, and KCuF3. The obtained exchange constants are in a good agreement with both the total energy calculations and experimental estimations for NiO and KCuF3. In the case of FeO our calculations explain the pressure dependence of the Neel temperature. Li2MnO3 turns out to be a Slater insulator with antiferromagnetic nearest-neighbor exchange defined by the spin splitting. The proposed approach provides a unique way to analyze magnetic interactions, since it allows one to calculate orbital contributions to the total exchange coupling and study the mechanism of the exchange coupling.
The Q dependence of the inelastic neutron scattering (INS) intensity of transitions within the ground-state spin multiplet of single-molecule magnets (SMMs) is considered. For these transitions, the Q dependence is related to the spin density map in the ground state, which in turn is governed by the Heisenberg exchange interactions in the cluster. This provides the possibility to infer the exchange-coupling constants from the Q dependence of the INS transitions within the spin ground state. The potential of this strategy is explored for the M = +-10 -> +- 9 transition within the S = 10 multiplet of the molecule Mn12 as an example. The Q dependence is calculated for powder as well as single-crystal Mn12 samples for various exchange-coupling situations discussed in the literature. The results are compared to literature data on a powder sample of Mn12 and to measurements on an oriented array of about 500 single-crystals of Mn12. The calculated Q dependence exhibits significant variation with the exchange-coupling constants, in particular for a single-crystal sample, but the experimental findings did not permit an unambiguous determination. However, although challenging, suitable experiments are within the reach of todays instruments.
We investigate how the direction of polarized light can affect the dichroism pattern seen in angle-resolved photoemission spectroscopy. To this end, we prepared a sample composed of highly-oriented Bi(111) micro-crystals that macroscopically has infinite rotational and mirror symmetry of the point group $rm{C}_{inftyrm{v}}$ and examined whether the dichroism pattern retains the $rm{C}_{inftyrm{v}}$ symmetry under the stationary configuration of the light and sample. The direction of the light was imprinted in the pattern. Thereby, we apply group theory and classify the pattern with the configuration of light taken into account. We complete the classification by discussing the cases when the out-of-plane component of the polarization can be neglected, when the incidence angle is either 0$^{circ}$ or 90$^{circ}$, when the polarization is either elliptic or linear, and also when the sample is a crystal.
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