Related papers: Tuning the Spin Interaction in Non-planar Organic …
We investigate the chiral magnetic order in free-standing planar 3$d$-5$d$ bi-atomic metallic chains (3$d$: Fe, Co; 5$d$: Ir, Pt, Au) using first-principles calculations based on density functional theory. We found that the antisymmetric…
We demonstrate a method to quantify and manipulate nuclear spin decoherence mechanisms that are active in zero to ultralow magnetic fields. These include: (i) non-adiabatic switching of spin quantization axis, due to residual background…
The energy positions of frontier orbitals in organic electronic materials are often studied experimentally by (inverse) photoemission spectroscopy and theoretically within density functional theory. However, standard exchange-correlation…
The unique properties of organic semiconductors make them versatile base materials for many applications ranging from light emitting diodes to transistors. The low spin-orbit coupling typical for carbon-based materials and the resulting…
Dimerization of polycyclic aromatic hydrocarbons (PAHs) is an important, yet poorly understood, step in the on-surface synthesis of graphene (nanoribbon), soot formation, and growth of carbonaceous dust grains in the interstellar medium…
Low-dimensional quantum magnets are a versatile materials platform for studying the emergent many-body physics and collective excitations that can arise even in systems with only short-range interactions. Understanding their low-temperature…
Using an ensemble of atoms in an optical cavity, we engineer a family of nonlocal Heisenberg Hamiltonians with continuously tunable anisotropy of the spin-spin couplings. We thus gain access to a rich phase diagram, including a…
Two-level quantum systems with strong spin-orbit coupling allow for all-electrical qubit control and long-distance qubit coupling via microwave and phonon cavities, making them of particular interest for scalable quantum information…
One-dimensional metal-organic chains often possess a complex magnetic structure susceptible to be modified by a alteration of their chemical composition. The possibility to tune their magnetic properties provides an interesting playground…
The inherent spin-orbit interaction of electrons inevitably couples spin to the orbital angular momentum (OAM), posing a fundamental challenge to spin-free orbital transport. Here, we propose a novel strategy to achieve spin-decoupled OAM…
KO2 exhibits concomitant antiferromagnetic (AFM) and structural transitions, both of which originate from the open-shell 2p electrons of O$_{2}^{-}$ molecules. The structural transition is accompanied by the coherent tilting of O$_{2}^{-}$…
Altermagnetism represents a novel class of collinear antiferromagnetism exhibiting non-relativistic spin splitting without net magnetization, driven by lattice symmetry rather than spin-orbit coupling (SOC). Here, we introduce a…
We study in-plane lateral heterostructures of commensurate transition-metal dichalcogenides, such as MoS$_{2}$-WS$_{2}$ and MoSe$_{2}$-WSe$_{2}$, and find interfacial and edge states that are highly localized to these regions of the…
We investigate the presence of silicon atoms adsorbed on the surface of interstellar polycyclic aromatic hydrocarbons (PAHs) to form SiPAH pi-complexes. We use quantum chemistry calculations to obtain structural, thermodynamic and mid-IR…
We propose a pair spin-orbit interaction (PSOI) mechanism by establishing a mesoscopic many-particle Rashba Hamiltonian. In lowest order, this Hamiltonian self-consistently describes exciton spin relaxation in monolayer transition metal…
We present numerical studies of one- and two-photon excited states ordering in a number of polycyclic aromatic hydrocarbon molecules: coronene, hexa-peri-hexabenzocoronene and circumcoronene, all possessing $D_{6h}$ point group symmetry…
We present a theoretical study of the impact of an electric field combined with a magnetic field on the rotational dynamics of open shell diatomic molecules. Within the rigid rotor approximation, we solve the time-independent Schr\"odinger…
It has been proposed recently that 1D hybrid nanoobjects consisting of alternating double carbon chains and polycyclic carbon regions can be obtained from graphene nanoribbons of alternating width by electron irradiation. Here, based on…
The 3d electronic structure and phase transition in pure and Cr doped V2O3 are theoretically investigated in relation to the 3d spin-orbit interaction and lattice distortion. A model consisting of the nearest-neighbor V ion pair with full…
Manipulation of spin states at the single-atom scale underlies spin-based quantum information processing and spintronic devices. Such applications require protection of the spin states against quantum decoherence due to interactions with…