Related papers: Tuning the Spin Interaction in Non-planar Organic …
High-spin molecules allow for bottom-up qubit design and are promising platforms for magnetic sensing and quantum information science. Optical addressability of molecular electron spins has also been proposed in first-row transition metal…
Polyalanine molecules (PA) with an {\alpha}-helix conformation gathered recently a lot of interest as the propagation of electrons through the chiral backbone structure comes along with spin polarization of the transmitted electrons. By…
Ultra-cold alkali atoms trapped in two distinct hyperfine states in an external magnetic field can mimic magnetic systems of spin 1/2 particles. We describe the spin-dependent effective interaction as a spin-spin interaction. As a…
Recognized as important interstellar constituents, polycyclic aromatic hydrocarbons (PAHs) have been intensively studied in astrochemistry and their spectroscopy, thermodynamics, dynamics, and fragmentations are now amply documented. There…
Strongly interacting spins underlie many intriguing phenomena and applications ranging from magnetism to quantum information processing. Interacting spins combined with motion display exotic spin transport phenomena, such as superfluidity…
Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing…
Recently, orbital-textures have been found in Rashba and topological insulator (TI) surface states as a result of the spin-orbit coupling (SOC). Here, we predict a $p_x/p_y$ orbital texture, in linear dispersive Dirac bands, arising at the…
We present quantum-theoretical studies of collisions between an open-shell S-state atom and a ^2Pi-state molecule in the presence of a magnetic field. We analyze the collisional Hamiltonian and discuss possible mechanisms for inelastic…
Through the analysis of density of states (DOS), we study two different kinds of cyclic molecules, a sodium atomic circle and a Polycyclic Aromatic Hydrocarbons (PAH) molecule respectively under an external magnetic field. The results of…
Tailor-made graphene nanostructures can exhibit symmetry-protected topological boundary states that host localized spin-$1/2$ moments. However, one frequently observes charge transfer on coinage metal substrates, which results in spinless…
The magnetic properties of carbon materials are at present the focus of an intense research effort in physics, chemistry and materials science due to their potential applications in spintronics and quantum computations. Although the…
Persistent spin textures with collinear spin polarization are promising platforms for spintronics applications. However, their typically relativistic spin-orbit origin leads to weak spin splittings and fragile spin coherence. Here, we…
We investigated the electronic and magnetic properties of the pyrochlore oxide Cd$_2$Os$_2$O$_7$ using the density-functional theory plus on-site repulsion ($U$) method, and depict the ground-state phase diagram with respect to $U$. We…
Emergence of $\pi$-magnetism in open-shell nanographenes has been theoretically predicted decades ago but their experimental characterization was elusive due to the strong chemical reactivity that makes their synthesis and stabilization…
Band gap energy of an organic molecule can be reduced by intermolecular interaction enhancement, and thus, certain polycyclic aromatic hydrocarbons (PAHs), which are insulators with wide band gaps, are expected to undergo insulator-metal…
Curved polycyclic aromatic hydrocarbons (PAHs) exhibit distinctive geometric and electronic structures, rendering them highly promising in addressing issues of solubility and air stability, which are faced for large linear arene…
Doubly dipolar molecules exhibit complex internal spin-dynamics when electric and magnetic fields are both applied. Near magnetic trap minima, these spin-dynamics lead to enhancements in Majorana spin-flip transitions by many orders of…
Spin coupling between magnetic metal atoms and organic radicals plays a pivotal role in high-performance magnetic materials. The complex interaction involving multi-spin centers in bulk materials makes it challenging to study spin coupling…
Organic diradicals are envisioned as elementary building blocks for designing a new generation of spintronic devices and have been used in constructing prototypical field effect transistors and non-linear optical devices. Open-shell…
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…