High-fidelity simulations of CdTe vapor deposition from a new bond-order potential-based molecular dynamics method

CdTe has been a special semiconductor for constructing the lowest-cost solar cells and the CdTe-based Cd1-xZnxTe alloy has been the leading semiconductor for radiation detection applications. The performance currently achieved for the materials, however, is still far below the theoretical expectations. This is because the property-limiting nanoscale defects that are easily formed during the growth of CdTe crystals are difficult to explore in experiments. Here we demonstrate the capability of a bond order potential-based molecular dynamics method for predicting the crystalline growth of CdTe films during vapor deposition simulations. Such a method may begin to enable defects generated during vapor deposition of CdTe crystals to be accurately explored

Yacimiento cerro Vanguardia, Santa Cruz

El yacimiento se encuentra ubicado a unos 110 km., en línea recta, al noroeste de Puerto de San Julián. Un punto aproximadamente centrado en el área de campamento y planta tiene como coordenadas 48º23'28" L.S. y 68º15'51" L.O. El campamento minero se halla en las inmediaciones del que antiguamente fuera el casco de la estancia Cerro Vanguardia y a 4 km al noreste del cerro que da nombre al área. La altura promedio del área es del orden de 200 m s.n.m., con un máximo de 359 m s.n.m. en el cerro Vanguardia. El relieve es suave y ondulado. El avenamiento local se encauza por cortos arroyos de carácter efímero con escurrimiento hacia numerosas pequeñas cuencas centrípetas. Un camino enripiado, perfectamente mantenido, de 42 km, une el yacimiento con la Ruta Nacional 3 (35 km al sur del paraje Tres Cerros), constituyéndose en la principal vía de acceso.Instituto de Geología y Recursos MineralesInstituto de Recursos Minerale

Defect formation dynamics during CdTe overlayer growth

The presence of atomic-scale defects at multilayer interfaces significantly degrades performance in CdTe-based photovoltaic technologies. The ability to accurately predict and understand defect formation mechanisms during overlayer growth is, therefore, a rational approach for improving the efficiencies of CdTe materials. In this work, we utilize a recently developed CdTe bond-order potential (BOP) to enable accurate molecular dynamics (MD) simulations for predicting defect formation during multilayer growth. A detailed comparison of our MD simulations to high-resolution transmission electron microscopy experiments verifies the accuracy and predictive power of our approach. Our simulations further indicate that island growth can reduce the lattice mismatch induced defects. These results highlight the use of predictive MD simulations to gain new insight on defect reduction in CdTe overlayers, which directly addresses efforts to improve these materials

Theory of Electronic Ferroelectricity

We present a theory of the linear and nonlinear optical characteristics of the insulating phase of the Falicov-Kimball model within the self-consistent mean-field approximation. The Coulomb attraction between the itinerant d-electrons and the localized f-holes gives rise to a built-in coherence between the d and f-states, which breaks the inversion symmetry of the underlying crystal, leading to: (1) electronic ferroelectricity, (2) ferroelectric resonance, and (3) a nonvanishing susceptibility for second-harmonic generation. As experimental tests of such a built-in coherence in mixed-valent compounds we propose measurements of the static dielectric constant, the microwave absorption spectrum, and the dynamic second-order susceptibility.Comment: 15 pages, 5 PostScript figures, submitted to Physical Review

Maternal deaths in Pakistan : intersection of gender, class and social exclusion.

Background: A key aim of countries with high maternal mortality rates is to increase availability of competent maternal health care during pregnancy and childbirth. Yet, despite significant investment, countries with the highest burdens have not reduced their rates to the expected levels. We argue, taking Pakistan as a case study, that improving physical availability of services is necessary but not sufficient for reducing maternal mortality because gender inequities interact with caste and poverty to socially exclude certain groups of women from health services that are otherwise physically available. Methods: Using a critical ethnographic approach, two case studies of women who died during childbirth were pieced together from information gathered during the first six months of fieldwork in a village in Northern Punjab, Pakistan. Findings: Shida did not receive the necessary medical care because her heavily indebted family could not afford it. Zainab, a victim of domestic violence, did not receive any medical care because her martial family could not afford it, nor did they think she deserved it. Both women belonged to lower caste households, which are materially poor households and socially constructed as inferior. Conclusions: The stories of Shida and Zainab illustrate how a rigidly structured caste hierarchy, the gendered devaluing of females, and the reinforced lack of control that many impoverished women experience conspire to keep women from lifesaving health services that are physically available and should be at their disposal

Didactical use of a remote lab: a qualitative reflection of a teacher

This work describes the teacher reflections about a didactical implementation using a remote laboratory and their impact on his practice. These reflections are analyzed from three different perspectives: how the literature review influenced the design of the didactical implementation (namely the first); how his reflection upon his practice influenced its modifications; how his research activity impacted and affected his teaching practices in the subsequent implementations and guided the modifications made. The remote lab was introduced in a Physics Course in an Engineering degree and was intended to be a learning space where students had the opportunity to practice before the lab class, supporting the development of experimental competences, fundamental in an engineer profile. After the first implementation in 2016/17 academic year it has undergone two subsequent editions with adjustments and modifications. Some features previously reported in literature such as: teacher’s experience with VISIR, the importance of an introductory activity and defining VISIR tasks objectives, were corroborated by the teacher during his practice and research. Others, such as the difficulty some students have in understanding the difference between simulation and remote labs appeared directly from his practice and were pursued in his research in order to deeply understand its implications

Antioxidant Activity of Hawaiian Marine Algae

Marine algae are known to contain a wide variety of bioactive compounds, many of which have commercial applications in pharmaceutical, medical, cosmetic, nutraceutical, food and agricultural industries. Natural antioxidants, found in many algae, are important bioactive compounds that play an important role against various diseases and ageing processes through protection of cells from oxidative damage. In this respect, relatively little is known about the bioactivity of Hawaiian algae that could be a potential natural source of such antioxidants. The total antioxidant activity of organic extracts of 37 algal samples, comprising of 30 species of Hawaiian algae from 27 different genera was determined. The activity was determined by employing the FRAP (Ferric Reducing Antioxidant Power) assays. Of the algae tested, the extract of Turbinaria ornata was found to be the most active. Bioassay-guided fractionation of this extract led to the isolation of a variety of different carotenoids as the active principles. The major bioactive antioxidant compound was identified as the carotenoid fucoxanthin. These results show, for the first time, that numerous Hawaiian algae exhibit significant antioxidant activity, a property that could lead to their application in one of many useful healthcare or related products as well as in chemoprevention of a variety of diseases including cancer

Antiferromagnetic metal phase in an electron-doped rare-earth nickelate

Long viewed as passive elements, antiferromagnetic materials have emerged as promising candidates for spintronic devices due to their insensitivity to external fields and potential for high-speed switching. Recent work exploiting spin and orbital effects has identified ways to electrically control and probe the spins in metallic antiferromagnets, especially in noncollinear or noncentrosymmetric spin structures. The rare earth nickelate NdNiO3 is known to be a noncollinear antiferromagnet where the onset of antiferromagnetic ordering is concomitant with a transition to an insulating state. Here, we find that for low electron doping, the magnetic order on the nickel site is preserved while electronically a new metallic phase is induced. We show that this metallic phase has a Fermi surface that is mostly gapped by an electronic reconstruction driven by the bond disproportionation. Furthermore, we demonstrate the ability to write to and read from the spin structure via a large zero-field planar Hall effect. Our results expand the already rich phase diagram of the rare-earth nickelates and may enable spintronics applications in this family of correlated oxides.Comment: 25 pages, 4 figure

Antitumor activity of a small-molecule inhibitor of the histone kinase Haspin

The approval of histone deacetylase inhibitors for treatment of lymphoma subtypes has positioned histone modifications as potential targets for the development of new classes of anticancer drugs. Histones also undergo phosphorylation events, and Haspin is a protein kinase the only known target of which is phosphorylation of histone H3 at Thr3 residue (H3T3ph), which is necessary for mitosis progression. Mitotic kinases can be blocked by small drugs and several clinical trials are underway with these agents. As occurs with Aurora kinase inhibitors, Haspin might be an optimal candidate for the pharmacological development of these compounds. A high-throughput screening for Haspin inhibitors identified the CHR-6494 compound as being one promising such agent. We demonstrate that CHR-6494 reduces H3T3ph levels in a dose-dependent manner and causes a mitotic catastrophe characterized by metaphase misalignment, spindle abnormalities and centrosome amplification. From the cellular standpoint, the identified small-molecule Haspin inhibitor causes arrest in G2/M and subsequently apoptosis. Importantly, ex vivo assays also demonstrate its anti-angiogenetic features; in vivo, it shows antitumor potential in xenografted nude mice without any observed toxicity. Thus, CHR-6494 is a first-in-class Haspin inhibitor with a wide spectrum of anticancer effects that merits further preclinical research as a new member of the family of mitotic kinase inhibitors