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We investigate the effects of inhomogeneities on spin entanglement in many-electron systems from an ab-initio approach. The key quantity in our approach is the local spin entanglement length, which is derived from the local concurrence of the electronic system. Although the concurrence for an interacting systems is a highly nonlocal functional of the density, it does have a simple, albeit approximate expression in terms of Kohn-Sham orbitals. We show that the electron localization function -- well known in quantum chemistry as a descriptor of atomic shells and molecular bonds -- can be reinterpreted in terms of the ratio of the local entanglement length of the inhomogeneous system to the entanglement length of a homogenous system at the same density. We find that the spin entanglement is remarkably enhanced in atomic shells and molecular bonds.
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In this work we show how constructing Wigner functions of heterogeneous quantum systems leads to new capability in the visualization of quantum states of atoms and molecules. This method allows us to display quantum correlations (entanglement) between spin and spatial degrees of freedom (spin-orbit coupling) and between spin degrees of freedom, as well as more complex combinations of spin and spatial entanglement for the first time. This is important as there is growing recognition that such properties affect the physical characteristics, and chemistry, of atoms and molecules. Our visualizations are sufficiently accessible that, with some preparation, those with a non-technical background can gain an appreciation of subtle quantum properties of atomic and other systems. By providing new insights and modelling capability, our phase-space representation will be of great utility in understanding aspects of atomic physics and chemistry not available with current techniques.
We show that indirect spin-spin interactions between effective spin-1/2 systems can be realized in two parallel 1D optical lattices loaded with polar molecules and/or Rydberg atoms. The effective spin can be encoded into low-energy rotational states of polar molecules or long-lived states of Rydberg atoms, tightly trapped in a deep optical lattice. The spin-spin interactions can be mediated by Rydberg atoms, placed in a parallel shallow optical lattice, interacting with the effective spins by charge-dipole (for polar molecules) or dipole-dipole (for Rydberg atoms) interaction. Indirect XX, Ising and XXZ interactions with interaction coefficients $J^{bot}$ and $J^{zz}$ sign varying with interspin distance can be realized, in particular, the $J_{1}-J_{2}$ XXZ model with frustrated ferro-(antiferro-)magnetic nearest (next-nearest) neighbor interactions.
Angular momentum plays a central role in a multitude of phenomena in quantum mechanics, recurring in every length scale from the microscopic interactions of light and matter to the macroscopic behavior of superfluids. Vortex beams, carrying intrinsic orbital angular momentum (OAM), are now regularly generated with elementary particles such as photons and electrons, and harnessed for numerous applications including microscopy and communication. Untapped possibilities remain hidden in vortices of non-elementary particles, as their composite structure can lead to coupling of OAM with internal degrees of freedom. However, thus far, the creation of a vortex beam of a non-elementary particle has never been demonstrated experimentally. We present the first vortex beams of atoms and molecules, formed by diffracting supersonic beams of helium atoms and dimers, respectively, off binary masks made from transmission gratings. By achieving large particle coherence lengths and nanometric grating features, we observe a series of vortex rings corresponding to different OAM states in the accumulated images of particles impacting a detector. This method is general and can be applied to most atomic and molecular gases. Our results may open new frontiers in atomic physics, utilizing the additional degree of freedom of OAM to probe collisions and alter fundamental interactions.
The impact of organic light emitting diodes (OLEDs) in modern life is witnessed by their wide employment in full-color, energy-saving, flat panel displays and smart-screens; a bright future is likewise expected in the field of solid state lighting. Cyclometalated iridium complexes are the most used phosphorescent emitters in OLEDs due to their widely tunable photophysical properties and their versatile synthesis. Blue-emitting OLEDs, suffer from intrinsic instability issues hampering their long term stability. Backed by computational studies, in this work we studied the sky-blue emitter FIrpic in both ex-situ and in-situ degradation experiments combining complementary, mutually independent, experiments including chemical metathesis reactions, in liquid phase and solid state, thermal and spectroscopic studies and LC-MS investigations. We developed a straightforward protocol to evaluate the degradation pathways in iridium complexes, finding that FIrpic degrades through the loss of the picolinate ancillary ligand. The resulting iridium fragment was than efficiently trapped in-situ as BPhen derivative 1. This process is found to be well mirrored when a suitably engineered, FIrpic-based, OLED is operated and aged. In this paper we (i) describe how it is possible to effectively study OLED materials with a small set of readily accessible experiments and (ii) evidence the central role of host matrix in trapping experiments.
We show that entanglement monotones can characterize the pronounced enhancement of entanglement at a quantum phase transition if they are sensitive to long-range high order correlations. These monotones are found to develop a sharp peak at the critical point and to exhibit universal scaling. We demonstrate that similar features are shared by noise correlations and verify that these experimentally accessible quantities indeed encode entanglement information and probe separability.
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