相关论文: Binding Sites, Vibrations and Spin-Lattice Relaxat…
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…
Endohedral fullerenes encapsulating a spin-active atom or ion within a carbon cage offer a route to self-assembled arrays such as spin chains. In the case of metallofullerenes the charge transfer between the atom and the fullerene cage has…
Paramagnetic molecules can show long spin-coherence times, which make them good candidates as quantum bits. Reducing the efficiency of the spin-phonon interaction is the primary challenge towards achieving long coherence times over a wide…
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…
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…
The interaction of electronic spin and molecular vibrations mediated by spin-orbit coupling governs spin relaxation in molecular qubits. I derive an extended molecular spin Hamiltonian that includes both adiabatic and non-adiabatic…
Well-protected magnetization, tunable quantum states and long coherence time are desired for the use of magnetic molecules in spintronics and quantum information technologies. In this work, endohedral fullerene molecules M@C28 with…
Special arrangements of atoms with more than one atom per unit cell, including honeycomb or kagome (woven bamboo mat) lattices, can host propagating excitations with non-trivial topology as defined by their evolution along closed paths in…
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…
Molecular spin qubits offer a versatile platform for quantum information processing due to their synthetic tunability and well-defined electronic structure. Here, a fitted-parameter-free computational framework combining density functional…
Single molecular magnets (SMMs) and Metal-Organic Frameworks (MOFs) attract significant interest due to their potential in quantum information processing, scalable quantum computing, and extended lifetimes and coherence times. The limiting…
Using X-band pulsed electron spin resonance, we report the intrinsic spin-lattice ($T_1$) and phase coherence ($T_2$) relaxation times in molecular nanomagnets for the first time. In Cr$_7M$ heterometallic wheels, with $M$ = Ni and Mn,…
Understanding the effect of vibrations on the relaxation process of individual spins is crucial for implementing nano systems for quantum information and quantum metrology applications. In this work, we present a theoretical microscopic…
We investigate spin dynamics in antiferromagnetic (AF) molecular rings at finite temperature in the presence of spin-phonon (s-p) interaction. We derive a general expression for the spin susceptibility in the weak s-p coupling limit and…
We report measurements of 19F nuclear spin-lattice relaxation 1/T1 as a function of temperature and external magnetic field in LiY0.998Ho0.002F4 single crystal, a single-ion magnet exhibiting interesting quantum effects. The 19F 1/T1 is…
We investigate spin dynamics in $\alpha$-Fe$_{2}$O$_{3}$/Ni$_{80}$Fe$_{20}$ (Py) heterostructures, uncovering a robust mechanism for in-situ modulation of ferromagnetic resonance (FMR) through precise control of temperature, applied…
The realisation of quantum computers based on molecular electronic spins requires the design of qubits with very long coherence times, T2. Dephasing can proceed over several different microscopic pathways, active at the same time and in…
The quantum nature of a microscopic system can only be revealed when it is sufficiently decoupled from surroundings. Interactions with the environment induce relaxation and decoherence that turn the quantum state into a classical mixture.…
Spin fluctuation is presumed to be one of the key properties in understanding the microscopic origin of heavy-fermion-like behavior in the class of transition-metal compounds, including LiV$_2$O$_4$, Y(Sc)Mn$_2$, and YMn$_2$Zn$_{20}$. In…
We summarize our recent theoretical studies on the spin dynamics in the normal state of the metallic cuprates. The contrasting wave vector dependence of the dynamical spin structure factor $S({\bf q}, \omega )$ in LaSrCuO and YBaCuO systems…