bluuebunny/crossref_metadata_2025 huggingface dataset:
Duplex real-time PCR assay for rapid identification ofStaphylococcus aureusisolates from dairy cow milk
Authors: Pilla Rachel , Snel Gustavo G M , Malvisi Michela , Piccinini Renata
Published: March 2013

Staphylococcus aureusisolates from dairy cow mastitis are not always consistent with the characteristic morphology described, and molecular investigation is often needed. The aim of the study was to develop a duplex real-time PCR assay for rapid identification ofStaph. aureusisolates, targeting bothnucandSa442. Overall, 140 isolates collected from dairy cow mastitis in 90 different herds, were tested. All strains had been identified using morphological and biochemical characteristics. DNA from each strain was amplified in real-time PCR assay, to detectnucorSa442. Thereafter, a duplex real-time PCR assay was performed, and specificity of the amplified products was assessed by high resolution melting curve analysis. Out of 124Staph. aureusisolates, 33 did not show the typical morphology or enzymic activity; in 118 strains, the two melt-curve peaks consistent withnucandSa442were revealed, while 2 isolates showed only the peak consistent withSa442. Four isolates bacteriologically identified asStaph. aureus, were PCR-negative and were further identified asStaph. pseudintermediusby sequencing.Staph. pseudintermediusand coagulase-negative staphylococci did not carrynucorSa442. The results showed the correct identification of all isolates, comprehending also coagulase—or nuc-negativeStaph. aureus, while other coagulase-positive Staphylococci were correctly identified as non-Staph. aureus. Both sensitivity and specificity were 100%. High resolution melting analysis allowed easy detection of unspecific products. Finally, the duplex real-time PCR was applied directly to 40 milk samples, to detect infected mammary quarters. The assay confirmed the results of bacteriological analysis, onStaph. aureus-positive or—negative samples. Therefore, the proposed duplex real-time PCR could be used in laboratory routine as a cost-effective and powerful tool for high-throughput identification of atypicalStaph. aureusisolates causing dairy cow mastitis. Also, it could be applied directly to milk samples, to detectStaph. aureusmammary infections avoiding bacteriological analysis.
Sacrificing Local Interests: Water control policies of the Ming and Qing governments and the local economy of Huaibei, 1495–1949
Authors: JUNYA MA , WRIGHT TIM
Published: March 2013

From the end of the fifteenth century, the Ming state redirected the entire flow of the Yellow River into the course of the Huai River in order the facilitate the transport of tribute grain. This shifted the major problems of water control from the middle and lower reaches of the Yellow River to the Huaibei region. Huaibei was viewed as ‘a local interest’, as opposed to the ‘general interests’ represented by the central government, and was sacrificed for those general interests. These policies, which were continued under the Qing dynasty, created widespread and frequent flooding in the region, causing short-term famine and destruction and leading to long-term economic decline.
Moral Progress in Early Christian Stories of the Soul
Authors: Dunderberg Ismo
Published: March 2013

This article explores the ways the story of the soul's present plight and its return to the divine realm is narrated in different Nag Hammadi treatises, and to what effect. The soul's condition is a central concern in two types of stories: there are (1) demiurgical myths, in which the soul's origin is ascribed to an inferior creator-god, and (2) plainer stories of the soul, which are solely focused on the soul, without a creation narrative. The main sources for the latter type are theExegesis on the Soul(NHC II, 6) andAuthoritative Teaching(Authentikos Logos, NHC VI, 3). In addition to these texts, three demiurgical myths from Nag Hammadi Codex II, are drawn into the discussion:The Secret Book of John,The Nature of the Rulers, andOn the Origin of the World.

The soul pestered by emotions is one of the themes that connects these stories with the long-standing philosophical tradition, starting from Plato's dialogues. The portrayals of this theme become increasingly ‘demonic’, but even the soul's battle against demons is first and foremost a battle against emotions. A new element in these stories is the emphasis placed upon repentance as bringing about transformation in the soul. Although strong sexual imagery is used in these texts to describe both the mythic past and the soul's present plight, the analysis suggests that sexual lust is not the only moral concern in them. Some texts discussed in this article show far greater concern with wine, luxury, good looks, pride, and arrogance than with illicit sex.
Die alte Braut und Christi Leib. Zum ekklesiologischen Entwurf des Epheserbriefs
Authors: Gerber Christine
Published: March 2013

That the ‘Church’ constitutes the main theme of the Epistle to the Ephesians is the opinio communis in exegesis. Going beyond the undisputed letters by Paul ἐκκλησία would thus no longer designate the local congregation but the universal Church instead. Yet it is still open to question whether ecclesiology becomes the theological centre, out of which Christology, too, enfolds, and the Church acquires a soteriological function. The paper argues for a re-examination of the term ἐκκλησία and the metaphors used in the epistle. It then emerges that Ephesians does indeed have an ecclesiological theme, but not yet the concept of one ‘Church’ as a transcendent entity. Of major importance are the various body metaphors, as they imply the unity of the assembled. Nevertheless, even the body metaphors do not presuppose an already developed concept of the ‘Church’ as the ‘realm of salvation’ or any other spatial metaphor. Instead, they demonstrate that soteriology and ecclesiology remain strictly related to Christology. With a view to the epistle's intention this means that Ephesians develops a vision of the unity and community of believers, not, however, as the theological construct of the Church, but rather as a paraenetic goal to integrate Christians of differing persuasions.
The Human Element in Shipping Casualties as a Process of Risk Homeostasis of the Shipping Business
Authors: Vinagre-Ríos Juan , Iglesias-Baniela Santiago
Published: March 2013

Evidence for the existence of risk compensation behaviour in the operation of vessels is shown in the paper The Risk Homeostasis Theory (Baniela and Ríos, 2010). In that analysis, it is concluded that the people engaged in the commercial affairs of ships tend to exchange the level of safety standard of vessels for a more profitable and riskier activity, which makes the rate of shipping accidents fluctuate within certain limits. Since the different levels of power and motivation of those involved in the risk-taking process were not considered in that research, it is the aim of this paper to analyse, on the one hand, how the pressure of the shipping market influences the risk behaviour of shipping business decision-makers and to show, on the other hand, how this influence makes them alter their target level of risk and introduce risks related to low operating cost strategies on vessels. This behavioural adaptation to the shipping market demand has led the human element to be regarded as a factor of risk in the activity of commercial vessels. In this context, the increasing incidence of human errors has arisen as a consequence of practices and manning policies established by the managers of shipping companies.
Simulation of the probable vector density that caused the Nagasaki dengue outbreak vectored byAedes albopictusin 1942
Authors: OKI M. , YAMAMOTO T.
Published: March 2013

Japan experienced dengue outbreaks vectored byAedes albopictusduring the Second World War. The probable vector density that caused the largest dengue outbreak in Nagasaki in 1942 was estimated using a mathematical simulation model. The estimated vector density was 15·0–558·0 per person when various assumptions of uncertain parameters were applied, such as proportion of symptomatic cases, vector mortality, and human biting rate ofA. albopictus. When the most favourable disease spread conditions, such as a combination of the exclusive human biting rate and the longest vector survival were assumed, the vector density was 15–25 mosquitoes per person. Unusually high vector density due to wartime practices, and the traditional Japanese lifestyle were presumably responsible for the earlier dengue outbreak. If an outbreak occurs in present-day Japan, it is unlikely to spread as much as the previous one, as environmental conditions and human behaviour have changed in a protective manner.
Legionnaires' disease in France: sensitivity of the mandatory notification has improved over the last decade
Authors: CAMPESE C. , JARRAUD S. , SOMMEN C. , MAINE C. , CHE D.
Published: March 2013

The notification rate of Legionnaires' disease (LD) in France was 2·4/100 000 population in 2010, varying across regions with an increasing rate from west to east. Two sources [mandatory notifications (MN) and a survey of hospital laboratories] were used in a capture–recapture study to estimate the number of LD cases and the sensitivity of the MN system at national and regional levels in 2010. The number of missed cases was estimated using Chapman's method. The estimated sensitivity of MN was 88·5% (95% CI 88·0–89·0) and ranged from 70% to 100% by region. The estimated incidence was 2·7/100 000 population. Sensitivity of the MN system improved since the previous capture–recapture estimates (10% in 1995, 33% in 1998). This study confirmed that the observed west–east gradient is not related to regional notification disparities. Ecological studies should be conducted to better understand the observed spatial variations in LD incidence.
Spread of multidrug-resistant clonal complex 271 of serotype 19FStreptococcus pneumoniaein Beijing, China: characterization of serotype 19F
Authors: LI Q. H. , YAO K. H. , YU S. J. , MA X. , HE M. M. , SHI W. , YANG Y. H.
Published: March 2013

We investigated the genetic structure of 120 isolates of serotype 19FStreptococcus pneumoniaefrom Chinese children with acute respiratory infections collected from 1997 to 2006, and 2010. All strains were susceptible to vancomycin and levofloxacin, and only five strains were not susceptible to penicillin. The non-susceptibility rate to cephalosporins increased from 1997 to 2010. Of 119 erythromycin-resistant strains, 60 carried bothermBandmefAgenes. The percentage of clonal complex 271 (CC271) increased from 14·3% in 1997–1998 to 92% in 2010, whereas that of CC983 decreased from 64·3% to 0%. CC271 had a higher non-susceptibility rate toβ-lactam antibiotics than CC983 and other CCs. The increased non-susceptibility rate toβ-lactam antibiotics in serotype 19F pneumococci was found to be associated with the spread of the international resistant clone CC271 presumably caused by antibiotic pressure. Long-term surveys of serotype 19FS. pneumoniaeare required to monitor CC prevalence and trends in antimicrobial resistance.
Hepatitis B and C co-infection in HIV/AIDS population in the state of Michigan
Authors: BUTT Z. A. , WILKINS M. J. , HAMILTON E. , TODEM D. , GARDINER J. C. , SAEED M.
Published: March 2013

A retrospective cohort study was conducted from 1 January 2006 to 31 December 2009 in Michigan to estimate the prevalence of HIV and hepatitis co-infection and identify associated factors. The prevalence of co-infection was 4·1% [95% confidence interval (CI) 3·8–4·5]. Multivariable logistic regression analysis revealed a significant association between co-infection and being male and: of Black race [odds ratio (OR) 2·0, 95% CI 1·2–3·6] and of Other race (OR 3·5, 95% CI 1·7–7·0) compared to Hispanic race. A significant association was found between co-infection and risk categories of blood products (OR 11·1, 95% CI 6·2–20·2), injecting drug user (IDU) (OR 3·6, 95% CI 2·7–4·8) and men who have sex with men/IDU (OR 3·4, 95% CI 2·4–4·9) in addition to two interactions; one between sex and current HIV status and the other between current HIV status and age at HIV diagnosis. Our results document the changing epidemiology of HIV–hepatitis co-infection which can guide preventive measures and interventions to reduce the prevalence of hepatitis co-infection.
AL-SHĪRĀZĪ AND THE EMPIRICAL ORIGIN OF PTOLEMY'S EQUANT IN HIS MODEL OF THE SUPERIOR PLANETS
Authors: Gamini Amir Mohammad , Hamedani Hossein Masoumi
Published: March 2013

Ptolemy presents only one argument for the eccentricity in his models of the superior planets, while each one of them has two eccentricities: one for center of the uniform motion, the other for the center of the constant distance. To take into account the first eccentricity, he introduces the equant point, but he provides no argument for the eccentricity of the center of the deferent. Why is the second eccentricity different from the first one? The 13th century astronomer Quṭb al-Dīn al-Shīrāzī, a member of the famous school of Marāgha, who was interested in this problem, suggests the “retrograde arcs” as the empirical origin of the second eccentricity and develops an argument to justify this conjecture. Although his argument is not without difficulty, his suggestion is in line with the suggestions made by some historians of astronomy in recent decades.
AL-FĀRĀBĪ'S LOST COMMENTARY ON THE ETHICS: NEW TEXTUAL EVIDENCE
Authors: Neria Chaim Meir
Published: March 2013

Al-Fārābī's lost commentary on Aristotle'sEthica Nicomacheais without doubt one of the most sorely missed lost works of the Islamicfalāsifa. In part, this is because the commentary was in some respects a scandal, and scholars accordingly believe it may hold the key to resolving present-day disagreements on how to interpret al-Fārābī's views as expressed in his independent treatises. Perhaps al-Fārābī's most shocking or scandalous statement is that preserved by the Hispano-Muslim philosophers Ibn Bājja, Ibn Ṭufayl, and Ibn Rushd. According to them al-Fārābī says in his commentary on Aristotle'sEthica Nicomacheathat happiness is to be achieved only in this life, not in the afterlife; that there is no happiness but political happiness; and that union with the active intellect – generally considered the highest goal of human existence by the philosophers – is impossible. This paper addresses the following questions: What exactly is the debate about? Why is the question of immortality or conjunction related to Aristotle'sEthica Nicomachea? And why was it so controversial to say, in the context of theEthica Nicomachea, that there is no happiness but political happiness? Although the bulk of al-Fārābī's commentary is still lost, I have discovered two quotations of it in Hebrew manuscripts. As I will argue in this paper, these newly-discovered quotations – which are included with an English translation in the appendix – can shed light on the mysteries concerning al-Fārābī's commentary.
EARLY IBĀḌĪ THEOLOGICAL ARGUMENTS ON ATOMS AND ACCIDENTS
Authors: Al-Salimi Abdulrahman
Published: March 2013

The bulk of Orientalist research regarding Islamic theological literature has neglected Ibāḍī theological opinions related to cosmology, which has led to an incomplete understanding of Islamic theology in the West and to a significant gap in Western scholarship. The omission of this important movement of Islam is understandable, considering the unavailability, lack of publication, circulation and translation of Ibāḍī texts. Therefore, this study seeks to address some of these gaps in the scholarship on early Islamic theology. The goals of this article are: 1) to characterize the classical Ibāḍī theological literature dealing with the atomistic theory of substance and accident; 2) to review the texts of Ibāḍī scholars as they argued and engaged with other Islamic theological schools: pre-Bahshamiyya Muʿtazilites (Abū Hāshim al-Jubbāʾī, d. 321/933) and Ashʿarites (Abū al-Ḥasan al-Ashʿarī, d. 324/936), in relation to the atomistic theory of substance and accident during the 3rd/9thcentury; 3) to survey the wide range of opinions among the early Ibāḍī theologians, and to examine the specific sources and themes that may have influenced this multifarious school of thought. Likewise, it is the aim of this article to demonstrate the common features in the Ibāḍī approach to producing theological literature during the formation of Islamic theology, and to explore how these early theologians may have gained access to cosmological themes that predate Islam.
TRANSPARENCY IN MONETARY POLICY, SIGNALING, AND HETEROGENEOUS INFORMATION
Authors: Hahn Volker
Published: March 2013

We examine the welfare implications of two types of central-bank transparency: the publication of the information underlying the central bank's decision (decision transparency) and the release of the information that the central bank observes afterwards (postdecision transparency). Decision transparency does not make the public better informed in equilibrium. Even so, it may be socially desirable because it eliminates harmful equilibria. Postdecision transparency has ambiguous effects. It reduces output variance and the distortions stemming from heterogeneous information. In this sense, it can be used as a substitute for monetary policy. However, postdecision transparency generally raises the variance of inflation. We argue that a conflict of interests may arise between society and the central bank with regard to transparency.
Accuracy and adequacy of waist circumference cut-off points currently recommended in Brazilian adults
Authors: Vianna Carolina Avila , da Silva Linhares Rogério , Bielemann Renata Moraes , Machado Eduardo Coelho , González-Chica David Alejandro , Matijasevich Alicia Manitto , Gigante Denise Petrucci , da Silva dos Santos Iná
Published: March 2013

Objective

To evaluate the adequacy and accuracy of cut-off values currently recommended by the WHO for assessment of cardiovascular risk in southern Brazil.

Design

Population-based study aimed at determining the predictive ability of waist circumference for cardiovascular risk based on the use of previous medical diagnosis for hypertension, diabetes mellitus and/or dyslipidaemia. Descriptive analysis was used for the adequacy of current cut-off values of waist circumference, receiver operating characteristic curves were constructed and the most accurate criteria according to the Youden index and points of optimal sensitivity and specificity were identified.

Setting

Pelotas, southern Brazil.

Subjects

Individuals (n2112) aged ≥20 years living in the city were selected by multistage sampling, since these individuals did not report the presence of previous myocardial infarction, angina pectoris or stroke.

Results

The cut-off values currently recommended by WHO were more appropriate in men than women, with overestimation of cardiovascular risk in women. The area under the receiver operating characteristic curve showed moderate predictive ability of waist circumference in men (0·74, 95 % CI 0·71, 0·76) and women (0·75, 95 % CI 0·73, 0·77). The method of optimal sensitivity and specificity showed better performance in assessing the accuracy, identifying the values of 95 cm in men and 87 cm in women as the best cut-off values of waist circumference to assess cardiovascular risk.

Conclusions

The cut-off values currently recommended for waist circumference are not suitable for women. Longitudinal studies should be conducted to evaluate the consistency of the findings.
Income Inequalities in Japan and the UK: A Comparative Study of Two Island Economies
Authors: Ballas Dimitris , Dorling Danny , Nakaya Tomoki , Tunstall Helena , Hanaoka Kazumasa
Published: March 2013

This article builds on recent work entitled The Spirit Level by Richard Wilkinson and Kate Pickett suggesting that Japan is one of the most harmonious affluent countries in the world, whereas the United Kingdom (UK) is one of the most unequal and hence disharmonious. In particular, the article revisits The Spirit Level evidence according to which Japan is a more equitable society in terms of income than any other industrialised country, but especially contrasts with a country such as the UK. The article provides a brief review of appropriate data in both Japan and the UK that could be used for the analysis of income inequality and identifies the best available microdata that would be most suitable for this purpose: the Japanese National Survey of Family Income and Expenditure microdata and the UK Family Resources Survey and Household Below Average Income survey microdata. It then presents a comparative analysis of income inequality measures in Japan and the UK and a discussion of the income distribution in both countries based on these data sets over the past twenty years. The findings suggest that the UK is much more unequal than Japan in terms of income distribution.
Effects of Power on Social Perception
Authors: Cislak Aleksandra
Published: March 2013

Three studies explored the relationship between power and the perception of others in terms of agency and communion. In Study 1, participants taking a manager perspective were more interested in the agency of their future employee than those asked to take a subordinate perspective were in the agency of their future employer. Moreover, they showed more interest in the agency than in the communion of their future employee. Study 2 extended these findings to perceptions of others unrelated to the context of work. In Study 3, participants taking the manager perspective favored agency traits in their employee more than those taking the subordinate perspective favored agency in their employer. This effect was mediated by an increased task orientation among those in positions of greater relative power. Using two manipulations and three dependent measures, power was found to enhance the focus on the agency dimension across the three studies, mediated by increases in orientation to tasks versus relationships.
Reversing Implicit Gender Stereotype Activation as a Function of Exposure to Traditional Gender Roles
Authors: de Lemus Soledad , Spears Russell , Bukowski Marcin , Moya Miguel , Lupiáñez Juan
Published: March 2013

We examined the influence of exposure to traditional gender roles on the activation of gender stereotypes in Spanish women. An associative procedure was used to expose participants to stereotypical vs. counterstereotypical gender roles, and a word categorization task with stereotypically feminine communal/warmth and stereotypically masculine agentic/competence trait words measured participants’ automatic responses. Results show that women exposed to traditional roles reverse the activation of gender stereotypes. That is, they activated competence/agency faster for female primes and warmth/communion faster for male primes in a subsequent task. The implicit stereotype reversal was predicted by participants’ endorsement of positive attitudes toward affirmative action policies. The results are discussed in terms of the motivational influence of perceived discrimination in intergroup relations.
The Influence of the Big Two
Authors: Radkiewicz Piotr , Skarżyńska Krystyna , Hamer Katarzyna
Published: March 2013

The present article concerns the relationship of the Big Two with generalized negative worldviews (i.e., negative beliefs about human nature and pessimistic expectations of interpersonal relationships). Morality/communion and competence/agency – in the form of generalized judgments concerning other people’s attributes – may be a substantial basis for formulating negativistic beliefs about the social world. Because people automatically adopt the recipient’s perspective rather than that of the active agent while processing information, the communal/moral qualities of other people are profitable for them, while their competence/agency qualities are profitable for the actor. On the basis of these considerations we formulated the following hypotheses: (1) High morality/communion judgments of people in general are inversely related to negativistic worldviews, and high competence/agency judgments are directly related to negativistic worldviews. (2) Low morality/communion judgments together with high competence/agency judgments correlate with the most negativistic worldviews. (3) The relationships stated in Hypothesis (1) holds for the perception of people in general, but not for members of one’s own family. These hypotheses were tested and partly supported in a representative sample of adult Poles (n = 853).
Warmer Hearts, Warmer Rooms
Authors: Szymkow Aleksandra , Chandler Jesse , IJzerman Hans , Parzuchowski Michal , Wojciszke Bogdan
Published: March 2013

Conceptual representations of warmth have been shown to be related to people’s perceptions of ambient temperature. Based on this premise, we hypothesized that merely thinking about personality traits related to communion (but not agency) influences physical experience of warmth. Specifically, the three studies revealed that (a) perceptions of temperature are influenced by both positive and negative attributes within the communion but not agency dimension, (b) the effect is stronger when traits indicate sociability rather than morality subdimension of communion, and (c) communion activation affects temperature perceptions independently of target’s or self-perceptions.
Beclin‐1 is required for chromosome congression and proper outer kinetochore assembly
Authors: Frémont Stéphane , Gérard Annabelle , Galloux Marie , Janvier Katy , Karess Roger E , Berlioz‐Torrent Clarisse
Published: March 2013

The functions of Beclin‐1 in macroautophagy, tumorigenesis and cytokinesis are thought to be mediated by its association with the PI3K‐III complex. Here, we describe a new role for Beclin‐1 in mitotic chromosome congression that is independent of the PI3K‐III complex and its role in autophagy. Beclin‐1 depletion in HeLa cells leads to a significant reduction of the outer kinetochore proteins CENP‐E, CENP‐F and ZW10, and, consequently, the cells present severe problems in chromosome congression. Beclin‐1 associates with kinetochore microtubules and forms discrete foci near the kinetochores of attached chromosomes. We show that Beclin‐1 interacts directly with Zwint‐1—a component of the KMN (KNL‐1/Mis12/Ndc80) complex—which is essential for kinetochore–microtubule interactions. This suggests that Beclin‐1 acts downstream of the KMN complex to influence the recruitment of outer kinetochore proteins and promotes accurate kinetochore anchoring to the spindle during mitosis.
Hijacking nature—new approaches to unravel enzyme mechanisms and engineer improved biocatalysts
Authors: Campeotto Ivan , Acevedo‐Rocha Carlos G
Published: March 2013

The second EMBO conference on ‘Catalytic Mechanisms by Biological Systems’ took place in Groningen, the Netherlands, in October 2012. Structural, molecular and computational biologists, as well as chemists, biophysicists and engineers discussed technologies to improve our mechanistic understanding of enzymes, as well as the design of robust biocatalysts.
Integration of piezoelectric aluminum nitride and ultrananocrystalline diamond films for implantable biomedical microelectromechanical devices
Authors: Zalazar M. , Gurman P. , Park J. , Kim D. , Hong S. , Stan L. , Divan R. , Czaplewski D. , Auciello O.
Published: March 2013

The physics for integration of piezoelectric aluminum nitride (AlN) films with underlying insulating ultrananocrystalline diamond (UNCD), and electrically conductive grain boundary nitrogen-incorporated UNCD (N-UNCD) and boron-doped UNCD (B-UNCD) layers, as membranes for microelectromechanical system implantable drug delivery devices, has been investigated. AlN films deposited on platinum layers on as grown UNCD or N-UNCD layer (5–10 nm rms roughness) required thickness of ∼400 nm to induce (002) AlN orientation with piezoelectric d33 coefficient ∼1.91 pm/V at ∼10 V. Chemical mechanical polished B-UNCD films (0.2 nm rms roughness) substrates enabled (002) AlN film 200 nm thick, yielding d33 = 5.3 pm/V.
Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
Authors: Willand Alex , Kvashnin Yaroslav O. , Genovese Luigi , Vázquez-Mayagoitia Álvaro , Deb Arpan Krishna , Sadeghi Ali , Deutsch Thierry , Goedecker Stefan
Published: March 2013

By adding a nonlinear core correction to the well established dual space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew-Burke-Ernzerhof [J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)10.1103/PhysRevLett.77.3865] functional and demonstrate that they exhibit excellent accuracy. Our benchmarks for the G2-1 test set show average atomization energy errors of only half a kcal/mol. The pseudopotentials also remain highly reliable for high pressure phases of crystalline solids. When supplemented by empirical dispersion corrections [S. Grimme, J. Comput. Chem. 27, 1787 (2006)10.1002/jcc.20495; S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010)10.1063/1.3382344] the average error in the interaction energy between molecules is also about half a kcal/mol. The accuracy that can be obtained by these pseudopotentials in combination with a systematic basis set is well superior to the accuracy that can be obtained by commonly used medium size Gaussian basis sets in all-electron calculations.
Adaptive molecular decomposition: Large-scale quantum chemistry for liquids
Authors: Järvi Tommi T. , Mayrhofer Leonhard , Polvi Jussi , Nordlund Kai , Pastewka Lars , Moseler Michael
Published: March 2013

We present a linear-scaling method based on self-consistent charge non-orthogonal tight-binding. Linear scaling is achieved using a many-body expansion, which is adjusted dynamically to the instantaneous molecular configuration of a liquid. The method is capable of simulating liquids over large length and time scales, and also handles reactions correctly. Benchmarking on typical carbonate electrolytes used in Li-ion batteries displays excellent agreement with results from full tight-binding calculations. The decomposition slightly breaks the Hellmann-Feynman theorem, which is demonstrated by application to water. However, an additional correction also enables dynamical simulation in this case.
Nuclear spin-spin coupling in a van der Waals-bonded system: Xenon dimer
Authors: Vaara Juha , Hanni Matti , Jokisaari Jukka
Published: March 2013

Nuclear spin-spin coupling over van der Waals bond has recently been observed via the frequency shift of solute protons in a solution containing optically hyperpolarized 129Xe nuclei. We carry out a first-principles computational study of the prototypic van der Waals-bonded xenon dimer, where the spin-spin coupling between two magnetically non-equivalent isotopes, J(129Xe − 131Xe), is observable. We use relativistic theory at the four-component Dirac-Hartree-Fock and Dirac-density-functional theory levels using novel completeness-optimized Gaussian basis sets and choosing the functional based on a comparison with correlated ab initio methods at the nonrelativistic level. J-coupling curves are provided at different levels of theory as functions of the internuclear distance in the xenon dimer, demonstrating cross-coupling effects between relativity and electron correlation for this property. Calculations on small Xe clusters are used to estimate the importance of many-atom effects on J(129Xe − 131Xe). Possibilities of observing J(129Xe − 131Xe) in liquid xenon are critically examined, based on molecular dynamics simulation. A simplistic spherical model is set up for the xenon dimer confined in a cavity, such as in microporous materials. It is shown that the on the average shorter internuclear distance enforced by the confinement increases the magnitude of the coupling as compared to the bulk liquid case, rendering J(129Xe − 131Xe) in a cavity a feasible target for experimental investigation.
Fabrication of ferrimagnetic FeOx thin film and the resistance switching of Au/FeOx/Pt heterostructure
Authors: Yun C. , Chen X. G. , Fu J. B. , Wang C. S. , Du H. L. , Xiong G. C. , Lian G. J. , Yang Y. C. , Yang J. B.
Published: March 2013

By controlling the temperature and oxygen partial pressure, well polycrystalline Fe3O4 thin film on Pt substrate was fabricated, using a stoichiometric α-Fe2O3 target. A ferrimagnetic hysteresis loop and a Verwey transition at about 130 K were shown in the results of magnetic measurement. A sharp hysteretic resistance switching below Verwey transition temperature (Tv) was observed in I-V tests of the Au/Fe3O4/Pt heterostructure. Enlarged hysteresis by larger pulse delay and suppressed metal-insulator transition by larger source currents indicated that enhanced local Joule heating effect played an important role in the hysteresis of resistance switching.
An algorithm for quantum mechanical finite-nuclear-mass variational calculations of atoms with L = 3 using all-electron explicitly correlated Gaussian basis functions
Authors: Sharkey Keeper L. , Kirnosov Nikita , Adamowicz Ludwik
Published: March 2013

A new algorithm for quantum-mechanical nonrelativistic calculation of the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for atoms with an arbitrary number of s electrons and with three p electrons, or one p electron and one d electron, or one f electron is developed and implemented. In particular the implementation concerns atomic states with L = 3 and M = 0. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. The approach is employed to perform test calculations on the lowest 2F state of the two main isotopes of the lithium atom, 7Li and 6Li.
Investigation of spin ordering in antiferromagnetic Fe1−xMnxPO4 with Mössbauer spectroscopy
Authors: Jun Kwon Woo , Wha Lee Bo , Sung Kim Chul
Published: March 2013

We have investigated the spin ordering in Fe1−xMnxPO4, which is a possible cathode material for rechargeable lithium ion battery, with antiferromagnetic structure below Néel temperature (TN). The prepared Fe1−xMnxPO4 (x = 0.0, 0.1, and 0.3) samples have orthorhombic structures with space group of Pnma. These samples show the magnetic phase transition, caused by the strong crystalline field at the MO6 octahedral sites. According to the temperature dependence of magnetic susceptibility of Fe1−xMnxPO4, all samples show antiferromagnetic behaviors. The Néel temperature (TN) decreases from 114 K at x = 0.0 to 97 K at x = 0.3 with Mn concentrations. The magnetization of Fe1−xMnxPO4 decreases until the temperature reaches the spin-reorientation (TS) temperature, and then starts increasing as the temperature increases up to TN. The TS of the Fe1−xMnxPO4 were found to be 30, 27, and 24 K for x = 0.0, 0.1, and 0.3. In order to investigate the hyperfine interaction of Fe3+ ions in FeO6 octahedral sites, Mössbauer spectra of Fe1−xMnxPO4 have been taken at various temperatures from 4.2 to 295 K. The isomer shift (δ) values of the Fe1−xMnxPO4 were between 0.31 and 0.43 mm/s, indicating the high spin state of Fe3+ at all temperatures. The magnetic hyperfine field (Hhf) and electric quadrupole splitting (ΔEQ) values of Fe0.9Mn0.1PO4 at 4.2 K were determined to be Hhf = 498 kOe and ΔEQ = 2.1 mm/s. We have also observed the abrupt changes in Hhf and ΔEQ at 27 K for Fe0.9Mn0.1PO4, and decrease the value of TS of Fe1−xMnxPO4 with Mn concentrations. Our study suggests that these changes in Fe1−xMnxPO4 are originated from the strong electric crystalline field and spin-orbit coupling of FeO6 octahedral site.
Conduction band offset at GeO2/Ge interface determined by internal photoemission and charge-corrected x-ray photoelectron spectroscopies
Authors: Zhang W. F. , Nishimula T. , Nagashio K. , Kita K. , Toriumi A.
Published: March 2013

We report a consistent conduction band offset (CBO) at a GeO2/Ge interface determined by internal photoemission spectroscopy (IPE) and charge-corrected X-ray photoelectron spectroscopy (XPS). IPE results showed that the CBO value was larger than 1.5 eV irrespective of metal electrode and substrate type variance, while an accurate determination of valence band offset (VBO) by XPS requires a careful correction of differential charging phenomena. The VBO value was determined to be 3.60 ± 0.2 eV by XPS after charge correction, thus yielding a CBO (1.60 ± 0.2 eV) in excellent agreement with the IPE results. Such a large CBO (>1.5 eV) confirmed here is promising in terms of using GeO2 as a potential passivation layer for future Ge-based scaled CMOS devices.
Segmented helical structures formed by ABC star copolymers in nanopores
Authors: Liu Meijiao , Li Weihua , Qiu Feng
Published: March 2013

Self-assembly of ABC star triblock copolymers confined in cylindrical nanopores is studied using self-consistent mean-field theory. With an ABC terpolymer forming hexagonally-arranged cylinders, segmented into alternative B and C domains, in the bulk, we observe the formation in the nanopore of a segmented single circular and non-circular cylinder, a segmented single-helix, and a segmented double-helix as stable phases, and a metastable stacked-disk phase with fourfold symmetry. The phase sequence from single-cylinder, to single-helix, and then to double-helix, is similar as that in the cylindrically-confined diblock copolymers except for the absence of an equilibrium stacked-disk phase. It is revealed that the arrangement of the three-arm junctions plays a critical role for the structure formation. One of the most interesting features in the helical structures is that there are two periods: the period of the B/C domains in the helix and the helical period. We demonstrate that the period numbers of the B/C domains contained in each helical period can be tuned by varying the pore diameter. In addition, it is predicted that the period number of B/C domains can be any rational in real helical structures whose helical period can be tuned freely.
Nonlinear interaction of kinetic Alfvén wave with fast magnetosonic wave and turbulent spectrum
Authors: Modi K. V. , Sharma R. P.
Published: March 2013

In the present paper, authors have investigated nonlinear interaction of kinetic Alfvén wave (KAW) and fast magnetosonic wave for intermediate β-plasma (me/mi≪β≪1). Authors have developed the set of dimensionless equations in the presence of ponderomotive nonlinearity due to KAW in the dynamics of fast magnetosonic wave. Numerical simulation has been carried out to study the effect of nonlinear coupling and resulting turbulent/power spectrum for the different angles of propagation of fast magnetosonic wave applicable to solar wind at 1 AU. The localization of KAW has been found which becomes more complex as the angle of propagation of fast magnetosonic wave decreases. Results also reveal the steepening of power spectrum as the angle of propagation decreases which can be responsible for heating and acceleration of plasma particles in solar wind. Relevance of the obtained result is pointed out with observation received by Cluster spacecraft for the solar wind 1 AU.
Nonylphenol polyethoxylate coated body-center-cubic iron nanocrystals for ferrofluids with technical applications
Authors: Ortega D. , Pérez N. , Vilas J. L. , Garitaonandia J. S. , Suzuki K. , Marín J. R. , Rodríguez M.
Published: March 2013

An approach to the design of a suitable system for technological applications, such as magneto-rheological fluids with controllable performance, showing high saturation magnetization and low coercivity and remanence, is presented. This approach is based on the synthesis of stable iron nanoparticles with a relatively thick polymeric coating—the non-ionic surfactant nonylphenol polyethoxylate—by a microemulsion method with NaBH4 as a reducing agent. X-ray diffractometry, Mössbauer spectroscopy, and high resolution electron microscopy reveal a body-center-cubic structure in the iron cores. The resulting nanoparticles are predominantly spherical, having an average core size of 7 nm and a constant shell thickness of 3 nm. Magnetic measurements reveal a higher saturation magnetization (127.4 Am2 kg−1 at 300 K and 153.2 Am2 kg−1 at 5 K) than in other approaches and a small coercive field of 12 mT. X-ray diffractometry results account for the presence of iron borate traces as a secondary phase, formed at the initial stages of the synthesis during the reduction process of precursors. Preliminary studies under oxidant conditions show a reduction in saturation magnetization lower than 9% over a six months period.
High quality multifold Ge/Si/Ge composite quantum dots for thermoelectric materials
Authors: Chang Hung-Tai , Wang Ching-Chi , Hsu Jung-Chao , Hung Ming-Tsung , Li Pei-Wen , Lee Sheng-Wei
Published: March 2013

We present an effective approach to grow high-quality thin film of composite quantum dots (CQDs) as a building block for thermoelectric materials, in which 3 times the usual Ge deposition can be incorporated within a 3-fold CQD. Selective chemical etching experiments reveal that a thin Si inserted layer in the CQDs modifies the growth mechanism through surface-mediated diffusion and SiGe alloying. Such thin-film-like CQD materials are demonstrated to exhibit reduced thermal conductivity κ⊥ with respect to the conventional QDs, perhaps as a consequence of enhanced diffusive phonon scattering from the high Si/Ge interface density and enhanced local alloying effect.
Atomic structure of tensile-strained GaAs/GaSb(001) nanostructures
Authors: Lenz A. , Tournié E. , Schuppang J. , Dähne M. , Eisele H.
Published: March 2013

Buried GaAs depositions in a GaSb(001) matrix with a few monolayers (ML) thickness form nanometer size tensile-strained agglomerations. Cross-sectional scanning tunneling microscopy reveals in case of 1 ML and 2 ML GaAs lateral sizes of about 5–6 nm and heights of about 6–8 ML, while in the case of 3 ML and 4 ML GaAs deposition the lateral sizes increase to 9–11 nm and the heights to about 8–11 ML. The stoichiometry of the nanostructures is intermixed with the GaSb matrix material, particularly for low amounts of deposited GaAs. This investigation exhibits defect free growth of GaAs/GaSb(001) and demonstrates promising perspectives for future developments in the Ga(In)As/GaSb(001) system.
Holographic formation of compound photonic crystal and nano-antenna templates through laser interference
Authors: Lutkenhaus Jeff , George David , Garrett David , Zhang Hualiang , Lin Yuankun
Published: March 2013

This paper presents a holographic formation of compound photonic crystal and nano-antenna templates through a reflective optical element based laser interference. The reflective optical element consists of four Si facets where a circularly polarized single beam impinges at the Brewster angle and is reflected into four linearly s-polarized beams for the inference lithography. By tuning the phase delay in one of the interfering beams, dual-lattice photonic crystal, and nano-antenna templates are fabricated and compared with theoretic simulation. The design conditions for the nano-antenna formation are discussed.
Electrical properties and band diagram of InSb-InAs nanowire type-III heterojunctions
Authors: Shik A. , Chen C. Y. , Pitanti A. , Tredicucci A. , Ercolani D. , Sorba L. , Beltram F. , Ruda H. E.
Published: March 2013

The electrical properties of nanowire-based n-InSb-n-InAs heterojunctions were investigated theoretically and experimentally. Analysis of the current-voltage characteristics showed that the current through the heterojunction is caused mostly by generation-recombination processes in the InSb and at the heterointerface. Due to the partially overlapping valence band of InSb and the conduction band of InAs, the second process is fast and activationless. Theoretical analysis showed that, depending on the heterojunction parameters, the flux of non-equilibrium minority carriers may have a different direction, explaining the experimentally observed non-monotonic coordinate dependence of the electron beam induced current.
Controlled epitaxial integration of polar ZnO(0001) with Si(001)
Authors: Molaei R. , Bayati M. R. , Alipour H. M. , Narayan J.
Published: March 2013

We have grown ZnO(0001) single-crystalline thin films on Si(001) using cubic yttria-stabilized-zirconia (c-YSZ) buffer and analyzed details of epitaxy, twins, and interfaces. In-plane epitaxial relationship between ZnO and c-YSZ showed an interesting dependence on growth temperature where it changed from (0001)[2¯110]ZnO||(001)[110]c-YSZ to (0001)[2¯110]ZnO||(001)[100]c-YSZ as the temperature increased from 500 to 750 °C. At temperatures in between, a combination of these epitaxial relationships was observed. We found that the epitaxial relationships are determined by the surface termination characteristics of c-YSZ across the ZnO/c-YSZ interface. The crystallographic characteristics of c-ZnO/c-YSZ/Si(001) heterostructures can be precisely tuned to address the needs of next-generation solid-state devices.
Anti-reflection resonance in distributed Bragg reflectors-based ultrathin highly absorbing dielectric and its application in solar cells
Authors: Zhang Xu-Lin , Song Jun-Feng , Li Xian-Bin , Feng Jing , Sun Hong-Bo
Published: March 2013

We present a design of anti-reflection resonance in distributed Bragg reflectors (DBRs) based ultrathin highly absorbing dielectric. In such structure, anti-reflection resonance can be supported at wavelengths much longer than those achieved by the previous metal-based structure due to the appropriate reflection phase from the DBRs surface. The proposed anti-reflection resonance can find applications in thin-film organic solar cells for light trappings. By replacing partial metal electrode with DBRs to provide the desired reflection phase, the overall absorptivity can be greatly increased by ∼31% due to the good matching between anti-reflection resonance and high-absorption range of the active layers.
Interfacial transport homogenization for nanowire ensemble photodiodes by using a tunneling insertion
Authors: Sheng Yun , Gao Fan , Wang Jianyu , Sun Huabin , Wang Junzhuan , Yan Shancheng , Zhang Rong , Zheng Youdou , Shi Yi
Published: March 2013

Interfacial transport inhomogeneity critically degrades the performance of nanowire ensemble photodiodes. In this work, an ultrathin Al2O3 insertion is introduced to improve the photoresponse including stable response, a high on/off ratio, and a quick response ascent/descent. Homogeneous tunneling across the insertion dominantly controls the transport fluctuation originated from the inconsistent interfacial states of individual nanowires. The present work demonstrates a progressive practical application of nanowire ensemble devices.
Tunable magnetic and transport properties of p-type ZnMnO films with n-type Ga, Cr, and Fe codopants
Authors: Fan Jiu-Ping , Li Xiao-Li , Quan Zhi-Yong , Xu Xiao-Hong
Published: March 2013

ZnMnO films codoped with Ga, Cr, and Fe were deposited on sapphire substrates via pulsed laser deposition. The structures, magnetization, and transport properties of p-type ZnMnO films can be tuned using n-type Ga, Cr, and Fe codopants. The Coulombic attraction between n- and p-type dopants favorably decreases the energy of system, thereby preventing dopant aggregation and effectively enhancing dopant solubility. The above noncompensated n–p codoping can provide a certain amount of carrier density and local spins and results in the room temperature magnetizations and low temperature positive or negative magnetoresistances in ZnO wide gap semiconductors.