Silicon vacancy in SiC: A high-spin state defect

We report results from spin-polarized ab initio local spin-density calculations for the silicon vacancy (VSi) in 3C– and 2H–SiC in all its possible charge states. The calculated electronic structure for SiC reveals the presence of a stable spin-aligned electron-state t2 near the midgap. The neutral and doubly negative charge states of VSi in 3C–SiC are stabilized in a high-spin configuration with S=1 giving rise to a ground state, which is a many-electron orbital singlet 3T1. For the singly negative VSi, we find a high-spin ground-state4A2 with S=3/2. In the high-spin configuration, VSi preserves the Td symmetry. These results indicate that in neutral, singly, and doubly negative charge states a strong exchange coupling, which prefers parallel electron spins, overcomes the Jahn–Teller energy. In other charge states, the ground state of VSi has a low-spin configuration.Peer reviewe

A mixed ultrasoft/normconserved pseudopotential scheme

A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the normconservation is released for only one or a few angular channels, is presented. Within this scheme some difficulties of the truly ultrasoft pseudopotentials are overcome without sacrificing the pseudopotential softness. i) Ghost states are easily avoided without including semicore shells. ii) The ultrasoft pseudo-charge-augmentation functions can be made more soft. iii) The number of nonlocal operators is reduced. The scheme will be most useful for transition metals, and the feasibility and accuracy of the scheme is demonstrated for the 4d transition metal rhodium.Comment: 4 pages, 2 figure

Prediction of Ferromagnetic Ground State of NaCl-type FeN

Ab-initio results for structural and electronic properties of NaCl-type FeN are presented in a framework of plane-wave and ultrasoft pseudopotentials. Competition among different magnetic ordering is examined. We find the ferromagnetic phase stable overall. Stabilization over the unpolarized phase is obtained by splitting one flat t_2g-type band crossing the Fermi energy. A comparison with CrN is considered. We find large differences in the properties of the two systems that can be addressed to the smaller ionicity and magnetization of FeN.Comment: 5 pages, 4 figures, twocolumn latex style Sentence changed in Section III line 1

Pretreatment resistin levels are associated with erosive disease in early rheumatoid arthritis treated with disease-modifying anti-rheumatic drugs and infliximab

Objective: Resistin is an adipocytokine related to insulin resistance and inflammation. We investigated whether resistin is associated with disease activity and inflammation in disease-modifying anti-rheumatic drug (DMARD)-naive rheumatoid arthritis (RA) patients, whether it has predictive value for radiological disease progression, and whether tumour necrosis factor-alpha (TNF-alpha) is involved in these effects. Method: Ninety-nine patients with early, DMARD-naive RA participated in the NEO-RACo study. Patients were treated for the first 4 weeks with a combination of methotrexate, sulfasalazine, hydroxychloroquine, and prednisolone (FIN-RACo treatment). Thereafter, they were randomized to receive either infliximab or placebo added to the combination for 6 months. Patients were followed for 5 years. Disease activity was evaluated using the Disease Activity Score based on 28-joint count-erythrocyte sedimentation rate, radiographs were scored with the modified Sharp-van der Heijde method, and plasma resistin concentrations were measured by immunoassay. Human THP-1 macrophages were used in the in vitro studies. Results: A high resistin level at baseline was associated with active inflammatory disease and predicted more rapid radiological progression during 5 year follow-up. Adding infliximab to the DMARD combination delayed radiological progression and overcame the poor predictive value of resistin. Resistin increased TNF-alpha production in human macrophages, indicating a possible connection between resistin and TNF-alpha. Conclusion: The results suggest that high resistin concentration may be a useful marker to distinguish patients with an increased risk of erosive disease in early active RA, and that adding TNF-alpha antagonist to the traditional DMARD combination may delay radiological progression of the disease in these patients.Peer reviewe

Magnetic reconstruction at (001) CaMnO3_3 surface

The Mn-terminated (001) surface of the stable anti-ferromagnetic insulating phase of cubic perovskite CaMnO$_3$ is found to undergo a magnetic reconstruction consisting on a spin-flip process at surface: each Mn spin at the surface flips to pair with that of Mn in the subsurface layer. In spite of very little Mn-O charge transfer at surface, the surface behavior is driven by the $e_g$ states due to $d_{xy}$ $\to$ $d_{z^2}$ charge redistribution. These results, based on local spin density theory, give a double exchange like coupling that is driven by $e_g$ character, not additional charge, and may have relevance to CMR materials.Comment: 4 pages, 5 figures reference added Fig. 3 modified. Caption of Fig. 5 modifie

Double exchange-driven spin pairing at the (001) surface of manganites

The (001) surface of La_{1-x}Ca_xMnO_3 system in various magnetic orderings is studied by first principle calculations. A general occurrence is that z^2 dangling bond charge -- which is ``invisible'' in the formal valence picture -- is promoted to the bulk gap/Fermi level region. This drives a double-exchange-like process that serves to align the surface Mn spin with its subsurface neighbor, regardless of the bulk magnetic order. For heavy doping, the locally ``ferromagnetic'' coupling is very strong and the moment enhanced by as much as 30% over the bulk value.Comment: 6 pages, 4 figure

Ab initio simulations of liquid NaSn alloys: Zintl anions and network formation

Using the Car-Parrinello technique, ab initio molecular dynamics simulations are performed for liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80 % sodium). The obtained structure factors agree well with the data from neutron scattering experiments. The measured prepeak in the structure factor is reproduced qualitatively for most compositions. The calculated and measured positions of all peaks show the same trend as function of the composition.\\ The dynamic simulations also yield information about the formation and stability of Sn$_4$ clusters (Zintl anions) in the liquid. In our simulations of compositions with 50 and 57 % sodium we observe the formation of networks of tin atoms. Thus, isolated tin clusters are not stable in such liquids. For the composition with 20 % tin only isolated atoms or dimers of tin appear, ``octet compounds'' of one Sn atom surrounded by 4 Na atoms are not observed.Comment: 12 pages, Latex, 3 Figures on reques

Thermal diffusion of supersonic solitons in an anharmonic chain of atoms

We study the non-equilibrium diffusion dynamics of supersonic lattice solitons in a classical chain of atoms with nearest-neighbor interactions coupled to a heat bath. As a specific example we choose an interaction with cubic anharmonicity. The coupling between the system and a thermal bath with a given temperature is made by adding noise, delta-correlated in time and space, and damping to the set of discrete equations of motion. Working in the continuum limit and changing to the sound velocity frame we derive a Korteweg-de Vries equation with noise and damping. We apply a collective coordinate approach which yields two stochastic ODEs which are solved approximately by a perturbation analysis. This finally yields analytical expressions for the variances of the soliton position and velocity. We perform Langevin dynamics simulations for the original discrete system which fully confirm the predictions of our analytical calculations, namely noise-induced superdiffusive behavior which scales with the temperature and depends strongly on the initial soliton velocity. A normal diffusion behavior is observed for very low-energy solitons where the noise-induced phonons also make a significant contribution to the soliton diffusion.Comment: Submitted to PRE. Changes made: New simulations with a different method of soliton detection. The results and conclusions are not different from previous version. New appendixes containing information about the system energy and soliton profile

Gate-induced band ferromagnetism in an organic polymer

We propose that a chain of five-membered rings (polyaminotriazole) should be ferromagnetic with an appropriate doping that is envisaged to be feasible with an FET structure. The ferromagnetism is confirmed by a spin density functional calculation, which also shows that ferromagnetism survives the Peierls instability. We explain the magnetism in terms of Mielke and Tasaki's flat-band ferromagnetism with the Hubbard model. This opens a new possibility of band ferromagnetism in purely organic polymers.Comment: 4 pages, 7 figure

Understanding developmental language disorder -The Helsinki longitudinal SLI study (HelSLI) : A study protocol

Background: Developmental language disorder (DLD, also called specific language impairment, SLI) is a common developmental disorder comprising the largest disability group in pre-school-aged children. Approximately 7% of the population is expected to have developmental language difficulties. However, the specific etiological factors leading to DLD are not yet known and even the typical linguistic features appear to vary by language. We present here a project that investigates DLD at multiple levels of analysis and aims to make the reliable prediction and early identification of the difficulties possible. Following the multiple deficit model of developmental disorders, we investigate the DLD phenomenon at the etiological, neural, cognitive, behavioral, and psychosocial levels, in a longitudinal study of preschool children. Methods: In January 2013, we launched the Helsinki Longitudinal SLI study (HelSLI) at the Helsinki University Hospital ( http://tiny.cc/HelSLI ). We will study 227 children aged 3-6 years with suspected DLD and their 160 typically developing peers. Five subprojects will determine how the child's psychological characteristics and environment correlate with DLD and how the child's well-being relates to DLD, the characteristics of DLD in monolingual versus bilingual children, nonlinguistic cognitive correlates of DLD, electrophysiological underpinnings of DLD, and the role of genetic risk factors. Methods include saliva samples, EEG, computerized cognitive tasks, neuropsychological and speech and language assessments, video-observations, and questionnaires. Discussion: The project aims to increase our understanding of the multiple interactive risk and protective factors that affect the developing heterogeneous cognitive and behavioral profile of DLD, including factors affecting literacy development. This accumulated knowledge will form a heuristic basis for the development of new interventions targeting linguistic and non-linguistic aspects of DLD. © 2018 The Author(s).Non peer reviewe