Related papers: A complete ab initio view of Orbach and Raman spin…
The study of how spin interacts with lattice vibrations and relaxes to equilibrium provides unique insights on its chemical environment and the relation between electronic structure and molecular composition. Despite its importance for…
We present a first-principles investigation of spin-phonon relaxation in a molecular crystal of Co(II) single-ion magnets. Our study combines electronic structure calculations with machine-learning force fields and unravels the nature of…
Magnetic relaxation in coordination compounds is largely dominated by the interaction of the spin with phonons. Large zero-field splitting and exchange coupling values have been empirically found to strongly suppress spin relaxation and…
We study the spin-phonon relaxation rate of both Kramers and non-Kramers molecular magnets in strongly diluted samples at low temperature. Using the "rotational" contribution to the spin-phonon Hamiltonian, universal formulae for the…
Exponential and power law temperature dependences are widely used to fit experimental data of magnetic relaxation time in single molecular magnets. We derived a theory to show how these rules arise from the underling relaxation mechanisms…
This study presents the first-ever investigation of spin-phonon coupling mechanisms in fullerene-based single-molecule magnets (SMMs) using ab initio CASSCF combined with DFT calculations. While lanthanide-based SMMs, particularly those…
Spin-phonon coupling is the main drive of spin relaxation and decoherence in solid-state semiconductors at finite temperature. Controlling this interaction is a central problem for many disciplines, ranging from magnetic resonance to…
Magnetic molecules have played a central role in the development of magnetism and coordination chemistry and their study keeps leading innovation in cutting-edge scientific fields such as magnetic resonance, magnetism, spintronics, and…
Designing new quantum materials with long-lived electron spin states urgently requires a general theoretical formalism and computational technique to reliably predict intrinsic spin relaxation times. We present a new, accurate and universal…
Single-Molecule Magnets (SMMs) exhibit slow magnetic relaxation as a result of axial magnetic anisotropy inhibiting spin-phonon transitions. In order to establish a direct link between physical observables and the microscopic theory of…
Spin-phonon relaxation due to two-phonon processes of a spin cluster embedded in an elastic medium has been studied. For the case of uniaxial anisotropy, relaxation rates due to Raman processes and processes involving the emission of two…
The coordination complexes of Yb(III) exhibit some of the longest spin coherence times among 4f compounds, making them a promising platform for molecular quantum technologies. While spin-phonon relaxation remains a limiting factor for…
Understanding and controlling spin relaxation in molecular qubits is essential for developing chemically tunable quantum information platforms. We present a fully first-principles framework for computing the spin relaxation tensor in a…
Spin-phonon interaction is known to drive magnetic relaxation in solid-state systems, but little evidence is available on how it affects coherence time. Here we extend fourth-order quantum master equations to account for coherence terms and…
The coupling between electronic spins and lattice vibrations is fundamental for driving relaxation in magnetic materials. The debate over the nature of spin-phonon coupling dates back to the 40's, but the role of spin-spin, spin-orbit and…
We investigate the spin-nonconserving relaxation channel of excitons by their couplings with phonons in two-dimensional transition metal dichalcogenides using $\textit{ab initio}$ approaches. Combining $\text{GW}$-Bethe-Salpeter equation…
Phonon-induced orbital and spin relaxation rates of single electron states in lateral single and double quantum dots are obtained numerically for realistic materials parameters. The rates are calculated as a function of magnetic field and…
From the study of long-range-interacting systems to the simulation of gauge fields, open-shell Lanthanide atoms with their large magnetic moment and narrow optical transitions open novel directions in the field of ultracold quantum gases.…
We present a systematic study of the structure and lattice dynamics at room temperature, and the phonon behavior at low temperatures in orthorhombic Gd$_{1-x}$Y$_{x}$MnO$_{3}$ manganites, with 0 $\leq$ x $\leq$ 0.4, using powder x-ray…
Spin-lattice relaxation is a key open problem to understand the spin dynamics of single-molecule magnets and molecular spin qubits. While modelling the coupling between spin states and local vibrations allows to determine the more relevant…