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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.
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,
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 f
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-sp
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 betwe
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 bet