Electric-Field Gradient at Cd Impurities in In2o3. A FLAPW Study

We report an ab initio study of the electric-field gradient tensor (EFG) at Cd impurities located at both inequivalent cationic sites in the semiconductor In2O3. Calculations were performed with the FLAPW method, that allows us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host lattice in a fully self-consistent way. From our results for the EFG (in excellent agreement with the experiments), it is clear that the problem of the EFG at impurities in In2O3 cannot be described by the point-charge model and antishielding factors.Comment: 4 pages, 2 figures, and 2 table

Transient jets in the symbiotic prototype Z Andromedae

We present development of the collimated bipolar jets from the symbiotic prototype Z And that appeared and disappeared during its 2006 outburst. In 2006 July Z And reached its historical maximum at U ~ 8.0. During this period, rapid photometric variations with Dm ~ 0.06 mag on the timescale of hours developed. Simultaneously, high-velocity satellite components appeared on both sides of the H-alpha and H-beta emission line profiles. They were launched asymmetrically with the red/blue velocity ratio of 1.2 - 1.3. From about mid-August they became symmetric. Their spectral properties indicated ejection of bipolar jets collimated within an average opening angle of 6.1 degrees. We estimated average outflow rate via jets to dM(jet)/dt ~ 2xE10-6(R(jet)/1AU)**(1/2) M(Sun)/year, during their August - September maximum, which corresponds to the emitting mass in jets, M(jet, emitting) ~ 6xE-10(Rjet)/1AU)^{3/2} M(Sun). During their lifetime, the jets released the total mass of M(jet, total) approx 7.4x1E-7 M(Sun). Evolution in the rapid photometric variability and asymmetric ejection of jets around the optical maximum can be explained by a disruption of the inner parts of the disk caused by radiation-induced warping of the disk.Comment: 31 pages, 9 figures, 2 tables, accepted for Ap

The problem of a metal impurity in an oxide: ab-initio study of electronic and structural properties of Cd in Rutile TiO2

In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab-initio study of the relaxations introduced in TiO2 when a Cd impurity replaces substitutionally a Ti atom. Using the Full-Potential Linearized-Augmented-Plane-Wave method we obtain relaxed structures for different charge states of the impurity and computed the electric-field gradients (EFGs) at the Cd site. We find that EFGs, and also relaxations, are dependent on the charge state of the impurity. This dependence is very remarkable in the case of the EFG and is explained analyzing the electronic structure of the studied system. We predict fairly anisotropic relaxations for the nearest oxygen neighbors of the Cd impurity. The experimental confirmation of this prediction and a brief report of these calculations have recently been presented [P.R.L. 89, 55503 (2002)]. Our results for relaxations and EFGs are in clear contradiction with previous studies of this system that assumed isotropic relaxations and point out that no simple model is viable to describe relaxations and the EFG at Cd in TiO2 even approximately.Comment: 11 pages, 8 figures, Revtex 4, published in Physical Review

Understanding the effects of fungal spillover on tropical forest seedling communities

Deforestation rates of tropical forests have led to a massive increase in forest edge habitats globally. One of the foremost fragmentation types of concern is agriculture, which can introduce new pathogenic fungi into tropical forests via spillover. The long-term effects these spillovers will have on tropical forests are largely unknown but have the potential to influence overall community diversity. This study utilizes both a theoretical model that uses a modified Lotka-Volterra equation and an empirical study in Costa Rican forests to investigate how pathogenic fungal spillover will affect tree seedling diversity. Theoretically, spillover had various effects on plants, depending on a species’ competitive strength, palatability to the pathogen, and overall pathogen strength. In all cases, coexistence of species was inhibited by spillover at the forest edge, however it promoted more instances of coexistence at the interior and rescued weaker plant species when targetting the superior competitor. The study in Costa Rica found that fungal pathogens had no effect on survival but varying effects on overall diversity. This indicates that fungal spillover has the potential to weaken or strengthen mechanisms driving diversity and may be forest-specific, no longer defined by traditional diversity hypotheses. Overall, this study highlights the importance of understanding the effects of fungal spillover and how it may potentially influence the growth and survival of tree seedlings in fragmented tropical forests across the globe

Appearance of room temperature ferromagnetism in Cu-doped TiO2−δ_{2-\delta} films

In recent years there has been an intense search for room temperature ferromagnetism in doped dilute semiconductors, which have many potentially applications in spintronics and optoelectronics. We report here the unexpected observation of significant room temperature ferromagnetism in a semiconductor doped with nonmagnetic impurities, Cu-doped TiO$_2$ thin films grown by Pulsed Laser Deposition. The magnetic moment, calculated from the magnetization curves, resulted surprisingly large, about 1.5 $\mu_B$ per Cu atom. A large magnetic moment was also obtained from ab initio calculations using the supercell method for TiO$_2$ with Cu impurities, but only if an oxygen vacancy in the nearest-neighbour shell of Cu was present. This result suggests that the role of oxygen vacancies is crucial for the appearance of ferromagnetism. The calculations also predict that Cu doping favours the formation of oxygen vacancies.Comment: 4 pages, 3 figures, published in Phys. Rev. B (Rapid Comm.

A theoretical model for tellurite-sulfates Na2_2Cu5_5(TeO3_3)(SO4_4)3_3(OH)4_4 and K2_2Cu5_5(TeO3_3)(SO4_4)3_3(OH)4_4

A theoretical model for two new tellurite-sulfates, namely Na$_2$Cu$_5$(TeO$_3$)(SO$_4$)$_3$(OH)$_4$ and K$_2$Cu$_5$(TeO$_3$)(SO$_4$)$_3$ (OH)$_4$ is determined to be compatible with ab-initio calculations. The results obtained in this work show that some previous speculations in the literature about the couplings are correct, obtaining a model with a mixture of ferromagnetic and antiferromagnetic couplings. We use a combination of numerical techniques to study the magnetic properties of the model. Our numerical calculations based on the density-matrix renormalization group method reveal that the system presents Ising-like magnetization plateaux at rational values of the saturation magnetization.Comment: 7 pages, 8 figure