Exchange interactions in transition metal oxides: The role of oxygen spin polarization

Magnetism of transition metal (TM) oxides is usually described in terms of the Heisenberg model, with orientation-independent interactions between the spins. However, the applicability of such a model is not fully justified for TM oxides because spin polarization of oxygen is usually ignored. In the conventional model based on the Anderson principle, oxygen effects are considered as a property of the TM ion and only TM interactions are relevant. Here, we perform a systematic comparison between two approaches for spin polarization on oxygen in typical TM oxides. To this end, we calculate the exchange interactions in NiO, MnO, and hematite (Fe2O3) for different magnetic configurations using the magnetic force theorem. We consider the full spin Hamiltonian including oxygen sites, and also derive an effective model where the spin polarization on oxygen renormalizes the exchange interactions between TM sites. Surprisingly, the exchange interactions in NiO depend on the magnetic state if spin polarization on oxygen is neglected, resulting in non-Heisenberg behavior. In contrast, the inclusion of spin polarization in NiO makes the Heisenberg model more applicable. Just the opposite, MnO behaves as a Heisenberg magnet when oxygen spin polarization is neglected, but shows strong non-Heisenberg effects when spin polarization on oxygen is included. In hematite, both models result in non-Heisenberg behavior. General applicability of the magnetic force theorem as well as the Heisenberg model to TM oxides is discussed.Comment: 19 pages, 2 figure

Geometric, electronic and magnetic structure of Fex_{x}Oy+_{y}^{+} clusters

Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density functional theory in combination with a genetic search algorithm, GGA$+U$ and a hybrid functional to determine the structure of gas phase Fe$_{x}$O$_{y}^{+/0}$ clusters. For Fe$_{x}$O$_{y}$ cation clusters we also calculate the corresponding vibration spectra and compare them with experiments. We successfully identify Fe$_{3}$O$_{4}^{+}$, Fe$_{4}$O$_{5}^{+}$, Fe$_{4}$O$_{6}^{+}$, Fe$_{5}$O$_{7}^{+}$ and propose structures for Fe$_{6}$O$_{8}^{+}$. Within the triangular geometric structure of Fe$_{3}$O$_{4}^{+}$ a non-collinear, ferrimagnetic and ferromagnetic state are comparable in energy. Fe$_{4}$O$_{5}^{+}$ and Fe$_{4}$O$_{6}^{+}$ are ferrimagnetic with a residual magnetic moment of 1~\muB{} due to ionization. Fe$_{5}$O$_{7}^{+}$ is ferrimagnetic due to the odd number of Fe atoms. We compare the electronic structure with bulk magnetite and find Fe$_{4}$O$_{5}^{+}$, Fe$_{4}$O$_{6}^{+}$, Fe$_{6}$O$_{8}^{+}$ to be mixed valence clusters. In contrast, in Fe$_{3}$O$_{4}^{+}$ and Fe$_{5}$O$_{7}^{+}$ all Fe are found to be trivalent.Comment: 14 pages, 21 figure

Modeling Klein tunneling and caustics of electron waves in graphene

We employ the tight-binding propagation method to study Klein tunneling and quantum interference in large graphene systems. With this efficient numerical scheme, we model the propagation of a wave packet through a potential barrier and determine the tunneling probability for different incidence angles. We consider both sharp and smooth potential barriers in n-p-n and n-n' junctions and find good agreement with analytical and semiclassical predictions. When we go outside the Dirac regime, we observe that sharp n-p junctions no longer show Klein tunneling because of intervalley scattering. However, this effect can be suppressed by considering a smooth potential. Klein tunneling holds for potentials changing on the scale much larger than the interatomic distance. When the energies of both the electrons and holes are above the Van Hove singularity, we observe total reflection for both sharp and smooth potential barriers. Furthermore, we consider caustic formation by a two-dimensional Gaussian potential. For sufficiently broad potentials we find a good agreement between the simulated wave density and the classical electron trajectories.Comment: 14 pages, 12 figure

Magnetic properties of Co doped Nb clusters

From magnetic deflection experiments on isolated Co doped Nb clusters we made the interesting observation of some clusters being magnetic, while others appear to be non-magnetic. There are in principle two explanations for this behavior. Either the local moment at the Co site is completely quenched or it is screened by the delocalized electrons of the cluster, i.e. the Kondo effect. In order to reveal the physical origin, we conducted a combined theoretical and experimental investigation. First, we established the ground state geometry of the clusters by comparing the experimental vibrational spectra with those obtained from a density functional theory study. Then, we performed an analyses based on the Anderson impurity model. It appears that the non-magnetic clusters are due to a complete quenching of the local Co moment and not due to the Kondo effect. In addition, the magnetic behavior of the clusters can be understood from an inspection of their electronic structure. Here magnetism is favored when the effective hybridization around the chemical potential is small, while the absence of magnetism is signalled by a large effective hybridization around the chemical potential.Comment: 14 pages, 8 figure

Standardization of surface electromyography utilized to evaluate patients with dysphagia

<p>Abstract</p> <p>Backgorund</p> <p>Patients suspected of having swallowing disorders, could highly benefit from simple diagnostic screening before being referred to specialist evaluations. We introduce surface electromyography (sEMG) to carry out rapid assessment of such patients and propose suggestions for standardizing sEMGs in order to identify abnormal deglutition.</p> <p>Methods</p> <p>Specifics steps for establishing standards for applying the technique for screening purposes (e.g., evaluation of specific muscles), the requirements for diagnostic sEMG equipment, the sEMG technique itself, and defining the tests suitable for assessing deglutition (e.g., saliva, normal, and excessive swallows and uninterrupted drinking of water) are presented in detail. A previously described normative database for single swallowing and drinking and standard approach to analysis was compared to data on the duration and electric activity of muscles involved in deglutition and with sEMG recordings in order to estimate stages of a swallow.</p> <p>Conclusion</p> <p>SEMG of swallowing is a simple and reliable method for screening and preliminary differentiation among dysphagia and odynophagia of various origins. This noninvasive radiation-free examination has a low level of discomfort, and is simple, timesaving and inexpensive to perform. With standardization of the technique and an established normative database, sEMG can serve as a reliable screening method for optimal patient management.</p

Effects of Therapy in Oropharyngeal Dysphagia by Speech and Language Therapists: A Systematic Review

Medical and paramedical treatments should be evaluated according to current standards of evidence-based medicine. Evaluation of therapy in oropharyngeal dysphagia fits into this growing interest. A systematic review is given of the literature on the effects of therapy in oropharyngeal dysphagia carried out by speech therapists. Thus, the review excludes reports of surgical or pharmacological treatments. The literature search was performed using the electronic databases PubMed and Embase. All available inclusion dates up to November 2008 were used. The search was limited to English, German, French, Spanish, and Dutch publications. MESH terms were supplemented by using free-text words (for the period after January 2005). Fifty-nine studies were included. In general, statistically significant positive therapy effects were found. However, the number of papers was rather small. Moreover, diverse methodological problems were found in many of these studies. For most studies, the conclusions could not be generalized; comparison was hindered by the range of diagnoses, types of therapies, and evaluation techniques. Many questions remain about the effects of therapy in oropharyngeal dysphagia as performed by speech and language therapists. Although some positive significant outcome studies have been published, further research based on randomized controlled trials is needed