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Register a new userLattice dynamics and coupled quadrupole-phonon excitations in CeAuAl$_3$
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We report first principles calculations of the structural parameters and phonon dispersion of the tetragonal non-centrosymmetric heavy fermion compound CeAuAl$_3$. Taking into account weak magnetoelastic interactions of the rare-earth (RE) ions with the spectrum of phonons, we obtain an analytical expression for the hybridization of quadrupole excitations and phonons from the poles of the one-phonon Green-function. In the paramagnetic phase, we predict the formation of mixed modes that may be observed by inelastic neutron scattering. Our results show that magnetoelastic interactions, albeit being moderate, play an important role in CeAuAl$_3$. This suggests that magnetoelastic interactions may be equally important in a wide range of related compounds.
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The interactions between elementary excitations such as phonons, plasmons, magnons, or particle-hole pairs, drive emergent functionalities and electronic instabilities such as multiferroic behaviour, anomalous thermoelectric properties, polar order, or superconductivity. Whereas various hybrid excitations have been studied extensively, the feed-back of prototypical elementary excitations on the crystal electric fields (CEF), defining the environment in which the elementary excitations arise, has been explored for very strong coupling only. We report high-resolution neutron spectroscopy and ab-initio phonon calculations of {ceaual}, an archetypal fluctuating valence compound. The high resolution of our data allows us to quantify the energy scales of three coupling mechanisms between phonons, CEF-split localized 4f electron states, and conduction electrons. Although these interactions do not appear to be atypically strong for this class of materials, we resolve, for the first time, a profound renormalization of low-energy quasiparticle excitations on all levels. The key anomalies of the spectrum we observe comprise (1) the formation of a CEF-phonon bound state with a comparatively low density of acoustic phonons reminiscent of vibronic modes observed in other materials, where they require a pronounced abundance of optical phonons, (2) an anti-crossing of CEF states and acoustic phonons, and (3) a strong broadening of CEF states due to the hybridization with more itinerant excitations. The fact that all of these features are well resolved in CeAuAl$_3$ suggests that similar hybrid excitations should also be dominant in a large family of related materials. This promises a predictive understanding towards the discovery of new magneto-elastic functionalities and instabilities.
We discover hidden Rashba fine structure in CH$_3$NH$_3$PbI$_3$ and demonstrate its quantum control by vibrational coherence through symmetry-selective vibronic (electron-phonon) coupling. Above a critical threshold of a single-cycle terahertz pump field, a Raman phonon mode distinctly modulates the middle excitonic states with {em persistent} coherence for more than ten times longer than the ones on two sides that predominately couple to infrared phonons. These vibronic quantum beats, together with first-principles modeling of phonon periodically modulated Rashba parameters, identify a {em three-fold} excitonic fine structure splitting, i.e., optically-forbidden, degenerate dark states in between two bright ones. Harnessing of vibronic quantum coherence and symmetry inspires light-perovskite quantum control and sub-THz-cycle Rashba engineering of spin-split bands for ultimate multi-function device.
The coupled nonequilibrium dynamics of electrons and phonons in monolayer MoS2 is investigated by combining first-principles calculations of the electron-phonon and phonon-phonon interaction with the time-dependent Boltzmann equation. Strict phase-space constraints in the electron-phonon scattering are found to influence profoundly the decay path of excited electrons and holes, restricting the emission of phonons to crystal momenta close to few high-symmetry points in the Brillouin zone. As a result of momentum selectivity in the phonon emission, the nonequilibrium lattice dynamics is characterized by the emergence of a highly-anisotropic population of phonons in reciprocal space, which persists for up to 10 ps until thermal equilibrium is restored by phonon-phonon scattering. Achieving control of the nonequilibrium dynamics of the lattice may provide unexplored opportunities to selectively enhance the phonon population of two-dimensional crystals and, thereby, transiently tailor electron-phonon interactions over sub-picosecond time scales.
A unified model of molecular and atomistic spin dynamics is presented enabling simulations both in microcanonical and canonical ensembles without the necessity of additional phenomenological spin damping. Transfer of energy and angular momentum between the lattice and the spin systems is achieved by a coupling term based upon the spin-orbit interaction. The characteristic spectra of the spin and phonon systems are analyzed for different coupling strength and temperatures. The spin spectral density shows magnon modes together with the uncorrelated noise induced by the coupling to the lattice. The effective damping parameter is investigated showing an increase with both coupling strength and temperature. The model paves the way to understanding magnetic relaxation processes beyond the phenomenological approach of the Gilbert damping and the dynamics of the energy transfer between lattice and spins.
A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known inter-atomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double anti-ferromagnetic materials, as well as, charge density waves induced by a non-uniform spin structure are given. In the final parts, a set of coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and damped driven mechanical oscillator for the ...
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