Related papers: Adiabatic dynamics of coupled spins and phonons in…
We construct a general theory of spin magnetization driven by chiral phonons under an adiabatic process, in which atoms rotate around their equilibrium positions with a low phonon frequency. Here the spin magnetization originates from the…
Conventional approaches for lattice dynamics based on static interatomic forces do not fully account for the effects of time-reversal-symmetry breaking in magnetic systems. Recent approaches to rectify this involve incorporating the…
We report a first-principle theoretical study of the adiabatic decoherence undergone by a nuclear spin system in a solid, coupled to the phonon field through the dipolar interaction. The calculations are performed for a chain of weakly…
Most microscopic descriptions of structural dynamics assume the Born-Oppenheimer separation, where electrons adjust adiabatically to ionic motion. When this separation breaks down, electronic and lattice degrees of freedom can evolve on…
We consider the non-equilibrium dynamics of a molecular level interacting with local phonon modes in the case of a strong polaronic shift which prevents a perturbative treatment of the problem. Instead, we find that in an adiabatic regime…
The adiabatic Born-Oppenheimer approximation is considered to be a robust approach that very rarely breaks down. Consequently, it is predominantly utilized to address various electron-phonon properties in condensed matter physics. By…
We present an implementation of the adiabatic spin-wave dynamics of Niu and Kleinman. This technique allows to decouple the spin and charge excitations of a many-electron system using a generalization of the adiabatic approximation. The…
The spectrum of magnon excitations in magnetic materials can be obtained exactly from the transverse dynamic magnetic susceptibility, which is however in practice numerically expensive. Many ab initio approaches therefore consider instead…
We study the evolution of the energy and magnetic moment of a quantum charged particle placed in a homogeneous magnetic field, when this field changes adiabatically its sign. We show that after a single magnetic field passage through zero…
The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise…
We use the dynamical mean field theory to develop a systematic and computationally tractable method for studying electron-phonon interactions in systems with arbitrary electronic correlations. The method is formulated as an adiabatic…
The validity of the adiabatic approach to spin-Peierls transitions is assessed. An alternative approach is developed which maps the initial magneto-elastic problem to an effective magnetic problem only. Thus the equivalence of…
Using an atomistic model that simultaneously treats the dynamics of translational and spin degrees of freedom, we perform combined molecular and spin dynamics simulations to investigate the mutual influence of the phonons and magnons on…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…
The evolution of the properties of a finite density electronic system as the electron-phonon coupling is increased are investigated in the Holstein model using the Dynamical Mean-Field Theory (DMFT). We compare the spinless fermion case, in…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
Theoretical models of spins coupled to bosons provide a simple setting for studying a broad range of important phenomena in many-body physics, from virtually mediated interactions to decoherence and thermalization. In many atomic,…
Our understanding of collective spin fluctuation in materials relies largely on Heisenberg-type spin Hamiltonians. Implicit in these spin models is the atomic moment picture that in transverse spin dynamics the magnetization around an atom…
We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…
This paper addresses the first principles description of coherent phonons in systems subjected to optical excitations and/or doping. We reformulate the first-principles Ehrenfest equation (fpEE) [Phys. Rev. X {\bf 13}, 031026 (2023)] in…