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Register a new userSpin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3
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The electronic and magnetic properties of TbMnO3 leading to its ferroelectric (FE) polarization were investigated on the basis of relativistic density functional theory (DFT) calculations. In agreement with experiment, we show that the spin-spiral plane of TbMnO3 can be either the bc- or ab-plane, but not the ac-plane. As for the mechanism of FE polarization, our work reveals that the pure electronic model by Katsura, Nagaosa and Balatsky (KNB) is inadequate in predicting the absolute direction of FE polarization. For the ab-plane spin-spiral state of TbMnO3, the direction of FE polarization predicted by the KNB model is opposite to that predicted by DFT calculations. In determining the magnitude and the absolute direction of FE polarization in spin-spiral states, it is found crucial to consider the displacements of the ions from their ecntrosymmetric positions.
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Spin-orbit coupling (SOC) is essential in understanding the properties of 5d transition metal compounds, whose SOC value is large and almost comparable to other key parameters. Over the past few years, there have been numerous studies on the SOC-driven effects of the electronic bands, magnetism, and spin-orbit entanglement for those materials with a large SOC. However, it is less studied and remains an unsolved problem in how the SOC affects the lattice dynamics. We, therefore, measured the phonon spectra of 5d pyrochlore Cd2Os2O7 over the full Brillouin zone to address the question by using inelastic x-ray scattering (IXS). Our main finding is a visible mode-dependence in the phonon spectra, measured across the metal-insulator transition at 227 K. We examined the SOC strength dependence of the lattice dynamics and its spin-phonon (SP) coupling, with first-principle calculations. Our experimental data taken at 100 K are in good agreement with the theoretical results obtained with the optimized U = 2.0 eV with SOC. By scaling the SOC strength and the U value in the DFT calculations, we demonstrate that SOC is more relevant than U to explaining the observed mode-dependent phonon energy shifts with temperature. Furthermore, the temperature dependence of the phonon energy can be effectively described by scaling SOC. Our work provides clear evidence of SOC producing a non-negligible and essential effect on the lattice dynamics of Cd2Os2O7 and its SP coupling.
The two-dimensional kagome lattice hosts Dirac fermions at its Brillouin zone corners K and K, analogous to the honeycomb lattice. In the density functional theory electronic structure of ferromagnetic kagome metal Fe$_3$Sn$_2$, without spin-orbit coupling we identify two energetically split helical nodal lines winding along $z$ in the vicinity of K and K resulting from the trigonal stacking of the kagome layers. We find that hopping across A-A stacking introduces a layer splitting in energy while that across A-B stacking controls the momentum space amplitude of the helical nodal lines. The effect of spin-orbit coupling is found to resemble that of a Kane-Mele term, where the nodal lines can either be fully gapped to quasi-two-dimensional massive Dirac fermions, or remain gapless at discrete Weyl points depending on the ferromagnetic moment orientation. Aside from numerically establishing Fe$_3$Sn$_2$ as a model Dirac kagome metal, our results provide insights into materials design of topological phases from the lattice point of view, where paradigmatic low dimensional lattice models often find realizations in crystalline materials with three-dimensional stacking.
We investigate the electronic structure and the ferroelectric properties of the recently discovered multiferroic ScFeO$_3$ by means of ab-initio calculations. The $3d$ manifold of Fe in the half-filled configuration naturally favors an antiferromagnetic ordering, with a theoretical estimate of the antiferromagnetic Neel temperature in good agreement with the experimental values. We find that the inversion symmetry-breaking is driven by the off-centering of Sc atoms, which results in a large ferroelectric polarization of $sim$105,$mu$C/cm$^{2}$. Surprisingly the ferroelectric polarization is sensitive to the local magnetization of the Fe atoms resulting in a large negative magnetoelectric interaction. This behavior is unexpected in type-I multiferroic materials because the magnetic and ferroelectric orders are of different origins.
We have used in-field neutron and X-ray single crystal diffraction to measure the incommensurability δ of the crystal and magnetic structure of multiferroic TbMnO3 . We show that the flop in the electric polarization at the critical field HC, for field H along the a− and b−axis coincides with a 1st order transition to a commensurate phase with propagation vector κ = (0, 1/4, 0). In-field X-ray diffraction measurements show that the quadratic magneto-elastic coupling breaks down with applied field as shown by the observation of the 1st harmonic lattice reflections above and below HC . This indicates that magnetic field induces a linear magneto-elastic coupling. We argue that the commensurate phase can be described by an ordering of Mn-O-Mn bond angles.
Low-energy magnon excitations in multiferroic BiFeO$_3$ were measured in detail as a function of temperature around several Brillouin zone centers by inelastic neutron scattering experiments on single crystals. Unique features around 1 meV are directly associated with the interplay of the Dzyaloshinskii-Moriya interaction and a small single-ion anisotropy. The temperature dependence of these and the exchange interactions were determined by fitting the measured magnon dispersion with spin-wave calculations. The spectra best fits an easy-axis type magnetic anisotropy and the deduced exchange and anisotropy parameters enable us to determine the anharmonicity of the magnetic cycloid. We then draw a direct connection between the changes in the parameters of spin Hamiltonian with temperature and the physical properties and structural deformations of BiFeO$_3$.
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