Magnetic exchange interactions in Mn doped ZnSnAs₂ chalcopyrite

Accurate ab initio full-potential augmented plane wave (FP-LAPW) electronic calculations within generalized gradient approximation have been performed for Mn doped ZnSnAs₂ chalcopyrites, focusing on their electronic and magnetic properties as a function of the geometry related to low Mn-impurity concentration and the spin magnetic alignment (i.e., ferromagnetic vs antiferromagnetic). As expected, Mn is found to be a source of holes and localized magnetic moments of about 4 µB per Mn atom are calculated which are sufficiently large. The defect calculations are firstly performed by replacing a single cation (namely Zn and Sn) with a single Mn atom in the pure chalcopyrite ZnSnAs₂ supercell, and their corresponding formation energies show that the substitution of a Sn atom (rather than Zn) by Mn is strongly favored. Thereafter, a comparison of total energy differences between ferromagnetic (FM) and antiferromagnetic (AFM) are given. Surprisingly, the exchange interaction between a Mn pairs is found to oscillate with the distance between them. Consequently, the AFM alignment is energetically favored in Mn-doped ZnSnAs₂ compounds, except for low impurity concentration associated with lower distances between neighboring Mn impurities, in this case the stabilization of FM increases. Moreover, the ferromagnetic alignment in the Mn-doped ZnSnAs₂ systems behaves half-metallic; the valence band for majority spin orientation is partially filled while there is a gap in the density of states for the minority spin orientation. This semiconducting gap of ~1 eV opened up in the minority channel and is due to the large bonding–antibonding splitting from the p–d hybridization. Our findings suggest that the Mn-doped ZnSnAs₂ chalcopyrites could be a different class of ferromagnetic semiconductors

Mortality from gastrointestinal congenital anomalies at 264 hospitals in 74 low-income, middle-income, and high-income countries: a multicentre, international, prospective cohort study

Summary Background Congenital anomalies are the fifth leading cause of mortality in children younger than 5 years globally. Many gastrointestinal congenital anomalies are fatal without timely access to neonatal surgical care, but few studies have been done on these conditions in low-income and middle-income countries (LMICs). We compared outcomes of the seven most common gastrointestinal congenital anomalies in low-income, middle-income, and high-income countries globally, and identified factors associated with mortality. Methods We did a multicentre, international prospective cohort study of patients younger than 16 years, presenting to hospital for the first time with oesophageal atresia, congenital diaphragmatic hernia, intestinal atresia, gastroschisis, exomphalos, anorectal malformation, and Hirschsprung’s disease. Recruitment was of consecutive patients for a minimum of 1 month between October, 2018, and April, 2019. We collected data on patient demographics, clinical status, interventions, and outcomes using the REDCap platform. Patients were followed up for 30 days after primary intervention, or 30 days after admission if they did not receive an intervention. The primary outcome was all-cause, in-hospital mortality for all conditions combined and each condition individually, stratified by country income status. We did a complete case analysis. Findings We included 3849 patients with 3975 study conditions (560 with oesophageal atresia, 448 with congenital diaphragmatic hernia, 681 with intestinal atresia, 453 with gastroschisis, 325 with exomphalos, 991 with anorectal malformation, and 517 with Hirschsprung’s disease) from 264 hospitals (89 in high-income countries, 166 in middleincome countries, and nine in low-income countries) in 74 countries. Of the 3849 patients, 2231 (58·0%) were male. Median gestational age at birth was 38 weeks (IQR 36–39) and median bodyweight at presentation was 2·8 kg (2·3–3·3). Mortality among all patients was 37 (39·8%) of 93 in low-income countries, 583 (20·4%) of 2860 in middle-income countries, and 50 (5·6%) of 896 in high-income countries (p<0·0001 between all country income groups). Gastroschisis had the greatest difference in mortality between country income strata (nine [90·0%] of ten in lowincome countries, 97 [31·9%] of 304 in middle-income countries, and two [1·4%] of 139 in high-income countries; p≤0·0001 between all country income groups). Factors significantly associated with higher mortality for all patients combined included country income status (low-income vs high-income countries, risk ratio 2·78 [95% CI 1·88–4·11], p<0·0001; middle-income vs high-income countries, 2·11 [1·59–2·79], p<0·0001), sepsis at presentation (1·20 [1·04–1·40], p=0·016), higher American Society of Anesthesiologists (ASA) score at primary intervention (ASA 4–5 vs ASA 1–2, 1·82 [1·40–2·35], p<0·0001; ASA 3 vs ASA 1–2, 1·58, [1·30–1·92], p<0·0001]), surgical safety checklist not used (1·39 [1·02–1·90], p=0·035), and ventilation or parenteral nutrition unavailable when needed (ventilation 1·96, [1·41–2·71], p=0·0001; parenteral nutrition 1·35, [1·05–1·74], p=0·018). Administration of parenteral nutrition (0·61, [0·47–0·79], p=0·0002) and use of a peripherally inserted central catheter (0·65 [0·50–0·86], p=0·0024) or percutaneous central line (0·69 [0·48–1·00], p=0·049) were associated with lower mortality. Interpretation Unacceptable differences in mortality exist for gastrointestinal congenital anomalies between lowincome, middle-income, and high-income countries. Improving access to quality neonatal surgical care in LMICs will be vital to achieve Sustainable Development Goal 3.2 of ending preventable deaths in neonates and children younger than 5 years by 2030

Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba₂MWO₆ (M = Mg, Ni, Zn)

The structural and electronic properties of the double perovskite Ba₂MWO₆ with M = Mg, Ni, Zn have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method by employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), which are based on exchange–correlation energy optimization to calculate the total energy. Also we have used the Engel–Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. However, we have evaluated the ground state quantities such as lattice parameter, bulk modulus and its pressure derivative. Also, we have presented the results of the band structures and densities of states. These results were in favorable agreement with previous theoretical works and the existing experimental data. To complete the fundamental characteristics of these compounds we have analyzed the thermodynamic properties such as thermal expansion coefficient, heat capacities and other structural parameters in the whole pressure range from 0 to 20 GPa and temperature range from 0 to 1000 K

Caffeine use or napping to enhance repeated sprint performance after partial sleep deprivation: Why not both?

Purpose: To compare the effect of a 20-minute nap opportunity (N20), a moderate dose of caffeine (CAF; 5 mg·kg-1), or a moderate dose of caffeine before N20 (CAF+N) as possible countermeasures to the decreased performance and the partial sleep deprivation-induced muscle damage. Methods: Nine male, highly trained judokas were randomly assigned to either baseline normal sleep night, placebo, N20, CAF, or CAF+N. Test sessions included the running-based anaerobic sprint test, from which the maximum (Pmax), mean (Pmean), and minimum (Pmin) powers were calculated. Biomarkers of muscle, hepatic, and cardiac damage and of enzymatic and nonenzymatic antioxidants were measured at rest and after the exercise. Results: N20 increased Pmax compared with placebo (P < .01, d = 0.75). CAF+N increased Pmax (P < .001, d = 1.5; d = 0.94), Pmin (P < .001, d = 2.79; d = 2.6), and Pmean (P < .001, d = 1.93; d = 1.79) compared with placebo and CAF, respectively. Postexercise creatine kinase increased whenever caffeine was added, that is, after CAF (P < .001, d = 1.19) and CAF+N (P < .001, d = 1.36). Postexercise uric acid increased whenever participants napped, that is, after N20 (P < .001, d = 2.19) and CAF+N (P < .001, d = 2.50) and decreased after CAF (P < .001, d = 2.96). Conclusion: Napping improved repeated-sprint performance and antioxidant defense after partial sleep deprivation. Contrarily, caffeine increased muscle damage without improving performance. For sleep-deprived athletes, caffeine before a short nap opportunity would be more beneficial for repeated sprint performance than each treatment alone