相关论文: The Role of Electron Correlation Beyond the Active…
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…
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…
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…
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…
Single-molecule magnets (SMMs) are promising elements for quantum informatics. In the presence of strong magnetic anisotropy, they exhibit magnetization blocking - a magnetic memory effect at the level of a single molecule. Recent studies…
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…
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…
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…
Electronic spin superposition states enable nanoscale sensing through their sensitivity to the local environment, yet their sensitivity to vibrational motion also limits their coherence times. In molecular spin systems, chemical tunability…
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…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
At temperatures below the magnetic anisotropy energy, monodomain magnetic systems (small particles, nanomagnetic devices, etc.) must relax quantum mechanically. This quantum relaxation must be mediated by the coupling to both nuclear spins…
We present a methodology for probing the details of electronic susceptibility through minimally-invasive nuclear magnetic resonance techniques. Specifically, we classify electron-mediated long-range interactions in an ensemble of nuclear…
It is shown that dipolar and weak superexchange interactions between the spin systems of single-molecule magnets (SMM) play an important role in the relaxation of magnetization. These interactions can reduce or increase resonant tunneling.…
The properties of quantum systems interacting with their environment, commonly called open quantum systems, can be strongly affected by this interaction. While this can lead to unwanted consequences, such as causing decoherence in qubits…
Single-molecule magnets are among the most promising platforms for achieving molecular-scale data storage and processing. Their magnetisation dynamics are determined by the interplay between electronic and vibrational degrees of freedom,…
To understand the effect of molecular environment on the electronic and magnetic properties of the single-molecule magnet (SMM) Mn$_{12}$, we explore two possible means for adding extra electrons to molecule. We explore both substitution of…
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…
The electronic and electrical properties of crystalline organic semiconductors, such as the dispersions of the electronic bands and the dependence of charge-carrier mobility on temperature, are greatly impacted by the nonlocal…
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…