Studies of magnetic interactions in Mn-doped β-Ga2O3 from first-principles calculations

The magnetic behavior of Mn-doped beta-Ga2O3 is Studied from first-principles calculations within the generalized gradient approximation method. Calculations show that ferromagnetic ordering is always favorable for configurations in which two Mn ions substitute either tetrahedral or octahedral sites, and the ferromagnetic ground state is also sometimes favorable for configurations where one Mn ion substitutes a tetrahedral site and another Mn ion substitutes an octahedral site. However, the configurations of the latter case are less stable than those of the former. (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Studies of magnetic interactions in Ni-doped ZnO from first-principles calculations

The magnetic interactions in Ni-doped ZnO are calculated using GGA and GGA + U method of density functional theory. The following three cases: (i) Ni-doped ZnO, (ii) (Ni, Al)-codoped ZnO, and (iii) (Ni, Li)-codoped ZnO are studied. The ferromagnetic ordering is always favorable for the three cases within GGA method. However, the ferromagnetic state is sometimes favorable after treating within the method of GGA + U. The GGA underestimates the correlated interactions especially when the Ni ions align directly to each other. (C) 2007 Elsevier B.V. All rights reserved.

First-principles study of the electronic structures and absorption spectra for the PbMoO4 crystal with lead vacancy

The electronic structures and absorption spectra for the perfect PbMoO4 crystal and the crystal containing lead vacancy V-Pb(2-) with lattice structure optimized are calculated using density functional theory code CASTEP. The calculated absorption spectra of the PbMoO4 crystal containing V-Pb(2-) exhibit three absorption bands peaking at 2.0 eV (620 nm), 3.0 eV (413 run) and 3.3 eV (375 nm), which are in good agreement with experimental values. The theory predicts that the 390 nm, 430 nm and 580 run absorption bands are related to the existence of V-Pb(2-) in the PbMoO4 crystal.

First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center

National Nature Science Foundation of China (Grant No. 60607015)

Hole-Phonon Relaxation and Photocatalytic Properties of Titanium Dioxide and Zinc Oxide: First-Principles Approach

First-principles calculations for the temporal characteristics of hole-phonon relaxation in the valence band of titanium dioxide and zinc oxide have been performed. A first-principles method for the calculations of the quasistationary distribution function of holes has been developed. The results show that the quasistationary distribution of the holes in TiO2 extends to an energy level approximately 1eV below the top of the valence band. This conclusion in turn helps to elucidate the origin of the spectral dependence of the photocatalytic activity of TiO2. Analysis of the analogous data for ZnO shows that in this material spectral dependence of photocatalytic activity in the oxidative reactions is unlikely.

Metalloporphyrin-based MOFs: First Cobalt Based TPPS-bipy Coordination Network

Poster presentado en el congreso: Third International Conference on Multifunctional, Hybrid and Nanomaterials (3-7 March 2013, Sorrento, Italy)

Subclinical Depressive Symptoms and Continued Cannabis Use: Predictors of Negative Outcomes in First Episode Psychosis

Background Although depressive symptoms in first episode psychosis have been associated with cannabis abuse, their influence on the long-term functional course of FEP patients who abuse cannabis is unknown. The aims of the study were to examine the influence of subclinical depressive symptoms on the long-term outcome in first episode-psychosis patients who were cannabis users and to assess the influence of these subclinical depressive symptoms on the ability to quit cannabis use. Methods 64 FEP patients who were cannabis users at baseline were followed-up for 5 years. Two groups were defined: (a) patients with subclinical depressive symptoms at least once during follow-up (DPG), and (b) patients without subclinical depressive symptoms during follow-up (NDPG). Psychotic symptoms were measured using the Positive and Negative Syndrome Scale (PANSS), depressive symptoms using the Hamilton Depression Rating Scale (HDRS)-17, and psychosocial functioning was assessed using the Global Assessment of Functioning (GAF). A linear mixed-effects model was used to analyze the combined influence of cannabis use and subclinical depressive symptomatology on the clinical outcome. Results Subclinical depressive symptoms were associated with continued abuse of cannabis during follow-up (beta=4.45; 95% confidence interval [CI]: 1.78 to 11.17; P=.001) and with worse functioning (beta=-5.50; 95% CI: -9.02 to -0.33; P=.009). Conclusions Subclinical depressive symptoms and continued cannabis abuse during follow-up could be predictors of negative outcomes in FEP patients.

Lessons from Vietnam's first marine park

The recent establishment of a marine park in Vietnam offers lessons for future marine reserves in the country as well as for other countries considering their establishment. These lessons are contained in this brief article.

Sístoles e diástoles no financiamento da saúde em Minas Gerais:período pós-Constituição de 1989

Esta tese tem como objeto o estudo do financiamento da saúde pública no Estado de Minas Gerais, no período compreendido entra a promulgação da Constituição mineira, em 21 de setembro de 1989, e o ano de 2005. Seu texto analisa também o financiamento da saúde pública no federalismo trino, em Minas Gerais, e, diferentes momentos de vinculação constitucional: na vigência do ordenamento constitucional determinado pelo 1 do art. 158 da Constituição estadual de 19989 e na vigência da Emenda n 29, de 13 de setembro de 2000, da Constituição da República. A presente tese constrói a série histórica de 1989 a 2005, com os valores do gasto em saúde pelo Estado de Minas Gerais, a partir dos Balanços Gerais do Estado. Através desses dados, comprova-se que a aplicação de recursos em ações e serviços públicos de saúde não se elevou com a vigência da EC-29, ao contrário, constatamos uma diminuição do aporte realizado em 2005 quando comparado ao valor aplicado em 1995 (15,62%). A construção da série histórica de gastos municipais em saúde total despendido pelo conjunto dos 853 municípios mineiros no período 1996-2005, demonstra que Minas Gerais no período analisado o aporte dos governos locais e, na média anual expressa em real de 2005 (13,22%), menor no quinquênio 2000-2005 do que no quadriênio 1996-1999 que antecede a vigência da EC-29. Este estudo pioneiro, já que o Siops disponibiliza dados municipais até o primeiro semestre de 2003, recomenda a necessidade de verificação em outros estados, pois em Minas Gerais a EC-29 se revela ferramenta incapaz de garantir maiores aportes ao financiamento das ações e serviços públicos de saúde. Verificamos, também que, nos últimos quatro anos, há coerência entre as quatro leis que formam o arcabouço do planejamento orçamentário (PMDI, PPAG, LDOs, LOAs) e os respectivos Balanços Gerais do Estado, mas o Fundo Estadual de Saúde FES não é a unidade orçamentária que realiza a maior parte dos gastos na função saúde.

Size at first maturity of the anchovy (Engraulis encrasicolus) in Ghanaian waters and suggestions for appropriate mesh size in its fishery

The main length at first maturity of anchovy Engraulis encrasicolus in Ghanaian waters has been estimated using length-frequency and gonad data sampled between June 1983 and September 1986 off Accra and Tema, Ghana. The length at first maturity of these fish is around 5.7 cm (fork length). The minimum mesh size for rational exploitation of the resource in Ghanaian waters is put at about 20 mm (0.8 inch).

Changing traditions: first global look at the gender dimensions of fisheries

The Asian Fisheries Society and the WorldFish Center conducted the first ever Global Symposium on Gender and Fisheries in Penang, Malaysia, from 30 November to 4 December 2004. The two-day Symposium, held in conjunction with the 7th Asian Fisheries Forum, attracted 30 papers by over 100 authors and strong audience discussions that covered countries from Kiribati, through Asia Pacific, Africa, Europe and to the Arctic. The flavor of the Symposium was of changing traditions and recognition of the contributions of different groups to fisheries.

Freshwater Biological Association 1929-1979. The first fifty years

Booklet telling the story of the FBA from its founding in 1929 until its Golden Jubilee in 1979. The booklet aimed to produce a readable account of those aspects of freshwater biology that have been among the main themes of the Association's research, as well as some aspects of its history and the philosophy guiding its foundation. The publication includes many images of the FBA's work and history as well as images and illustrations on lake ecology and applied science.