Related papers: First-principles investigation of spin-phonon coup…
First-principles calculations enable accurate predictions of electronic interactions and dynamics. However, computing the electron spin dynamics remains challenging. The spin-orbit interaction causes various dynamical phenomena that couple…
Spin-orbit coupling in crystals is known to lead to unusual direction dependent exchange interactions, however understanding of the consequeces of such effects in molecular crystals is incomplete. Here we perform four component relativistic…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
Molecular vibrations play a critical role in the charge transport properties of weakly van der Waals bonded organic semiconductors. To understand which specific phonon modes contribute most strongly to the electron-phonon coupling and…
Molecular nanomagnets show clear signatures of coherent behavior and have a wide variety of effective low-energy spin Hamiltonians suitable for encoding qubits and implementing spin-based quantum information processing. At the nanoscale,…
Understanding and control of the spin relaxation time $T_1$ is among the key challenges for spin based qubits. A larger $T_1$ is generally favored, setting the fundamental upper limit to the qubit coherence and spin readout fidelity. In…
Molecular vibrations are increasingly seen as a key factor for spin dynamics in single-ion magnets and molecular spin qubits. Herein we show how an inexpensive combination of molecular dynamics calculations and a crystal field analysis can…
Magnetophononics, the modulation of magnetic interactions by driving infrared-active lattice excitations, is emerging as a key mechanism for the ultrafast dynamical control of both semiclassical and quantum spin systems by coherent light.…
A unified model of molecular and atomistic spin dynamics is presented enabling simulations both in microcanonical and canonical ensembles without the necessity of additional phenomenological spin damping. Transfer of energy and angular…
Electron spin relaxation induced by phonon-mediated s-d exchange interaction in a II-VI diluted magnetic semiconductor quantum dot is investigated theoretically. The electron-acoustic phonon interaction due to piezoelectric coupling and…
Optimizing the cooperativity between two distinct particles is an important feature of quantum information processing. Of particular interest is the coupling between spin and phonon, which allows for integrated long range communication…
Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
We study intriguing dynamical features of hot Rubidium atoms driven by two light fields. The fields resonantly drive multiple Zeeman states within two hyperfine levels, yielding a cascaded-$\Lambda$ like structure in the frequency space. A…
Engineering a Hamiltonian system with tunable interactions provides opportunities to optimize performance for quantum sensing and explore emerging phenomena of many-body systems. An optical lattice clock based on partially delocalized…
The search for fractionalization in quantum spin liquids largely relies on their decoupling with the environment. However, the spin-lattice interaction is inevitable in a real setting. While the Majorana fermion evades a strong decay due to…
The interaction of an ensemble of two-level atoms and a quantized electromagnetic field, described by the Dicke Hamiltonian, is an extensively studied problem in quantum optics. However, experimental efforts to explore similar physics in…
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…
Spin decoherence poses a significant challenge in molecular magnets, with the nuclear spin bath serving as a prominent source. Intriguingly, spin qubits at the clock transition exhibit remarkable insensitivity to the surrounding nuclear…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
We investigate the fundamental mechanism of spin phonon coupling in the negatively charged nitrogen vacancy center $(\mathrm{NV}^-)$ in diamond in order to calculate the spin lattice relaxation time $T_1$ and its temperature dependence from…