Related papers: A first-principles linear response theory for open…
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…
The unique electronic and magnetic properties of Lanthanides molecular complexes place them at the forefront of the race towards high-temperature single-ion magnets and magnetic quantum bits. The design of compounds of this class has so far…
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…
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…
Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as temperature rises, interactions between electronic…
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…
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…
We present a newly developed scheme for atomic relaxations of magnetic supported clusters. Our approach is based on the full potential Korringa-Kohn-Rostoker Green's function method and the second moment tight-binding approximation for…
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…
The nonlinear dynamical response of Mn$_{12}$ single-molecule magnets is experimentally found to be very large, quite insensitive to the spin-lattice coupling constant, and displaying peaks reversed with respect to classical…
We employ the method of the theory of open quantum systems to analyze spin relaxation and decoherence in semiconductors in the presence of a magnetic field. We derive a set of Bloch equations for electron spin with a fully microscopic…
Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…
Monte Carlo simulations are used to study the magnetic relaxation of a system of single domain particles with dipolar interactions modeled by a chain of Heisenberg classical spins. We show that the so-called $T\ln(t/\tau_0)$ method can be…
Here we study thermodynamic properties of an important class of single-chain magnets (SCMs), where alternate units are isotropic and anisotropic with anisotropy axes being non-collinear. This class of SCMs shows slow relaxation at low…
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…
An open quantum system refers to a system, which is in turn coupled to an environment that can describe time irreversible dynamics through which the system evolves toward the thermal equilibrium state. We present a quantum mechanically…
Quantum nanomagnets can show a field dependence of the relaxation time very different from their classical counterparts, due to resonant tunneling via excited states (near the anisotropy barrier top). The relaxation time then shows minima…
The relaxation mechanisms of a quantum nanomagnet are discussed in the frame of linear response theory. We use a spin Hamiltonian with a uniaxial potential barrier plus a Zeeman term. The spin, having arbitrary $S$, is coupled to a bosonic…
We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…
We demonstrate the power of a first principle-based and practicable method that allows for the perturbative computation of reduced density matrix elements of an open quantum system without making use of any master equations. The approach is…