Kondo effect and spin quenching in high-spin molecules on metal substrates

Using a state-of-the art combination of density functional theory and impurity solver techniques we present a complete and parameter-free picture of the Kondo effect in the high-spin ($S=3/2$) coordination complex known as Manganese Phthalocyanine adsorbed on the Pb(111) surface. We calculate the correlated electronic structure and corresponding tunnel spectrum and find an asymmetric Kondo resonance, as recently observed in experiments. Contrary to previous claims, the Kondo resonance stems from only one of three possible Kondo channels with origin in the Mn 3d-orbitals, its peculiar asymmetric shape arising from the modulation of the hybridization due to strong coupling to the organic ligand. The spectral signature of the second Kondo channel is strongly suppressed as the screening occurs via the formation of a many-body singlet with the organic part of the molecule. Finally, a spin-1/2 in the 3d-shell remains completely unscreened due to the lack of hybridization of the corresponding orbital with the substrate, hence leading to a spin-3/2 underscreened Kondo effect.Comment: 5 pages, 2 figure

Van der Waals spin valves

We propose spin valves where a 2D non-magnetic conductor is intercalated between two ferromagnetic insulating layers. In this setup, the relative orientation of the magnetizations of the insulating layers can have a strong impact on the in-plane conductivity of the 2D conductor. We first show this for a graphene bilayer, described with a tight-binding model, placed between two ferromagnetic insulators. In the anti-parallel configuration, a band gap opens at the Dirac point, whereas in the parallel configuration, the graphene bilayer remains conducting. We then compute the electronic structure of graphene bilayer placed between two monolayers of the ferromagnetic insulator CrI$_3$, using density functional theory. Consistent with the model, we find that a gap opens at the Dirac point only in the antiparallel configuration.Comment: 5 pages, 4 figure

Hydrogenated Graphene Nanoribbons for Spintronics

We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional theory calculations show that an adsorbed H atom induces a spin density on the surrounding $\pi$ orbitals whose symmetry and degree of localization depends on the distance to the edges of the nanoribbon. As expected for graphene-based systems, these induced magnetic moments interact ferromagnetically or antiferromagnetically depending on the relative adsorption graphene sublattice, but the magnitude of the interactions are found to strongly vary with the position of the H atoms relative to the edges. We also calculate, with the help of the Hubbard model, the transport properties of hydrogenated armchair semiconducting graphene nanoribbons in the diluted regime and show how the exchange coupling between H atoms can be exploited in the design of novel magnetoresistive devices

Just-in-Time Education for Intensive Care Nurses

Background: Continuing education is fundamentally necessary to ensure ongoing competency of nurses in the Intensive Care Unit (ICU). There are many effective methods of continuing education, but there is a gap in continuing education for ICU nurses for high-risk low-frequency therapies (HRLFT). Objectives: The purpose of this project was to determine if the implementation of Just-in-Time Education (JITE) for HRLFT in the Pediatric Intensive Care Unit (PICU) improved nurses’ feelings of competence, comfort, and safety when utilizing these interventions. Methods: JITE checklists for nurses were developed for HRLFT in the PICU. The checklists were reviewed by the staff nurse and charge nurse when a nurse was assigned to a patient with a HRLFT. All nurses in the PICU received an email explaining the project and a pre-survey regarding their feelings of competence and comfort in regards to HRLFT before implementation of JITE checklists. Three months later the nurses received a post-survey addressing the same questions and questions regarding the effectiveness of JITE. Results: Compared with baseline results, the post intervention survey showed nurses felt more comfortable and competent caring for patients receiving HRLFT. Nurses reported being more comfortable asking for education reinforcement and valued the one-on-one review time with the charge nurse. Eighty five percent of the nurses felt JITE should be continued and 15 percent were neutral. Conclusions: The results of this study show that utilization of JITE provides a cost and time efficient method to ensure minimal competence for HRLFT in the ICU

Localized basis sets for unbound electrons in nanoelectronics

It is shown how unbound electron wave functions can be expanded in a suitably chosen localized basis sets for any desired range of energies. In particular, we focus on the use of gaussian basis sets, commonly used in first-principles codes. The possible usefulness of these basis sets in a first-principles description of field emission or scanning tunneling microscopy at large bias is illustrated by studying a simpler related phenomenon: The lifetime of an electron in a H atom subjected to a strong electric field.Comment: 6 pages, 5 figures, accepted by J. Chem. Phys. (http://jcp.aip.org/

MAXIMS: a computer program for estimating the food consumption of fishes from diel stomach contents data and population parameters

MAXIMS (Computer file), Food consumption, Stomach content, Population characteristics, Computer programmes Pisces

Magnetic polaron and antiferro-ferromagnetic transition in doped bilayer CrI3_3

Gate-induced magnetic switching in bilayer CrI$_3$ has opened new ways for the design of novel low-power magnetic memories based on van der Waals heterostructures. The proposed switching mechanism seems to be fully dominated by electrostatic doping. Here we explain, by first-principle calculations, the ferromagnetic transition in doped bilayer CrI$_3$. For the case of a very small electron doping, our calculations predict the formation of magnetic polarons ("ferrons", "fluctuons") where the electron is self-locked in a ferromagnetic droplet in an antiferromagnetic insulating matrix. The self-trapping of holes is impossible, at least, within our approximation.Comment: 5 pages, 5 figure

Evidence for entanglement at high temperatures in an engineered molecular magnet

The molecular compound [Fe$_{2}$($\mu_{2}$-oxo)(C$_{3}$H$_{4}$N$_{2}$)$_{6}$(C$_{2}$O$_{4}$)$_{2}$] was designed and synthesized for the first time and its structure was determined using single-crystal X-ray diffraction. The magnetic susceptibility of this compound was measured from 2 to 300 K. The analysis of the susceptibility data using protocols developed for other spin singlet ground-state systems indicates that the quantum entanglement would remain at temperatures up to 732 K, significantly above the highest entanglement temperature reported to date. The large gap between the ground state and the first-excited state (282 K) suggests that the spin system may be somewhat immune to decohering mechanisms. Our measurements strongly suggest that molecular magnets are promising candidate platforms for quantum information processing