Impact of Nd Doping on Electronic, Optical, and Magnetic Properties of ZnO: A GGA + U Study.

The electronic, optical, and magnetic properties of Nd-doped ZnO systems were calculated using the DFT/GGA + U method. According to the results, the Nd dopant causes lattice parameter expansion, negative formation energy, and bandgap narrowing, resulting in the formation of an N-type degenerate semiconductor. Overlapping of the generated impurity and Fermi levels results in a significant trap effect that prevents electron-hole recombination. The absorption spectrum demonstrates a redshift in the visible region, and the intensity increased, leading to enhanced photocatalytic performance. The Nd-doped ZnO system displays ferromagnetic, with FM coupling due to strong spd-f hybridization through magnetic exchange interaction between the Nd-4f state and O-2p, Zn-4s, and Zn-3p states. These findings imply that Nd-doped ZnO may be a promising material for DMS spintronic devices.

Designing advanced S-scheme CdS QDs/La-Bi2WO6 photocatalysts for efficient degradation of RhB.

Finding effective strategies to design efficient photocatalysts and decompose refractory organic compounds in wastewater is a challenging problem. Herein, by coupling element doping and constructing heterostructures, S-scheme CdS QDs/La-Bi2WO6 (CS/LBWO) photocatalysts are designed and synthesized by a simple hydrothermal method. As a result, the RhB degradation efficiency of the optimized 5% CS/LBWO reached 99% within 70 min of illumination with excellent stability and recyclability. CS/LBWO shows improvement in the adsorption range of visible light and promotes electron-hole pair generation/migration/separation, attributing the superior degradation performance. The degradation RhB mechanism is proposed by a free radical capture experiment, electron paramagnetic resonance, and high-performance liquid chromatography-mass spectrometry results, indicating that h+ and •O2 - play a significant role during four degradation processes: de-ethylation, chromophore cleavage, ring opening, and mineralization. Based on in situ irradiated X-ray photoelectron spectroscopy, Mulliken electronegativity theory, and the work function results, the S-scheme heterojunction of CS/LBWO promotes the transfer of photogenerated electron-hole pairs and promotes the generation of reactive radicals. This work not only reports that 5% CS/LBWO is a promising photocatalyst for degradation experiments but also provides an approach to design advanced photocatalysts by coupling element doping and constructing heterostructures.

Electronic and Magnetic Properties of Ni-Doped Zinc-Blende ZnO: A First-Principles Study.

The electronic structure, band structure, density of state, and magnetic properties of Ni-doped zinc-blende (ZB) ZnO are studied by using the first-principles method based on the spin-polarized density-functional theory. The calculated results show that Ni atoms can induce a stable ferromagnetic (FM) ground state in Ni-doped ZB ZnO. The magnetic moments mainly originate from the unpaired Ni 3d orbitals, and the O 2p orbitals contribute a little to the magnetic moments. The magnetic moment of a supercell including a single Ni atom is 0.79 μB. The electronic structure shows that Ni-doped ZB ZnO is a half-metallic FM material. The strong spin-orbit coupling appears near the Fermi level and shows obvious asymmetry for spin-up and spin-down density of state, which indicates a significant hybrid effects from the Ni 3d and O 2p states. However, the coupling of the anti-ferromagnetic (AFM) state show metallic characteristic, the spin-up and spin-down energy levels pass through the Fermi surface. The magnetic moment of a single Ni atom is 0.74 μB. Moreover, the results show that the Ni 3d and O 2p states have a strong p-d hybridization effect near the Fermi level and obtain a high stability. The above theoretical results demonstrate that Ni-doped zinc blende ZnO can be considered as a potential half-metal FM material and dilute magnetic semiconductors.

Efficacy of a Chinese herbal medicine for the treatment of atopic dermatitis: a randomised controlled study.

BACKGROUND: More randomised control trials are required to assess the efficacy of traditional Chinese medicine. This multi-centre, randomised, assessor-blind, controlled study assessed the efficacy of the Chinese herbal formula Pei Tu Qing Xin Tang (PTQXT) for treating patients with atopic dermatitis (AD). METHODS: Patients aged 5-25 years with moderate-to-severe AD were randomised to receive a 12-week treatment involving either oral administration of PTQXT; oral administration of PTQXT combined with an external application of Chinese herbs; or oral administration of antihistamine and a placebo of PTQXT pills added to topical 1% mometasone furoate. The primary end-point measure was the change in the Scoring Atopic Dermatitis Index (SCORAD) at the end of the observation period, and secondary end-points included quality of life (QOL). The outcomes were evaluated at baseline, then every 4 weeks from week 4 to week 12 and every 8 weeks from week 12 to week 36. RESULTS: Two hundred and seventy-five patients were recruited. During the 12-week treatment period, up to the primary end-point, the mean SCORAD decreased gradually in all three groups. At week 28 and week 36, there was a significantly greater decrease in the mean SCORAD for the Chinese herbal medicine-treated groups than for the control group (at week 28, P=0.002 and P=0.036, respectively; at week 36, P<0.001 and P=0.002, respectively). At week 36, the difference in QOL scores showed a significantly greater improvement in both Chinese herbal medicine-treated groups than in the control group (P<0.001 and P<0.001, respectively). CONCLUSIONS: PTQXT is effective in decreasing the severity of the disease and improving the QOL in patients with moderate-to-severe AD. TRIAL REGISTRATION: Chinese Clinical Trial Registry: ChiCTR-TRC-08000156.

Traditional Chinese medicine versus western medicine as used in China in the management of rheumatoid arthritis: a randomized, single-blind, 24-week study.

This study is designed to compare the efficacy and safety of traditional Chinese medicine (TCM) with western medicine (WM) in the management of rheumatoid arthritis (RA). This is a 24-week, randomized, multicenter, single-blind study comparing TCM with WM (as used in China) carried out between June 2002 and December 2004 in nine research centers in China, involving 489 patients. Patients were randomized to receive TCM (n = 247), MTX and SSZ (n = 242). MTX was started at a dose of 5 mg to a final dose of 7.5-15 mg weekly. The maintenance dose was 2.5-7.5 mg weekly. The starting dose of SSZ was 0.25 g bid, increasing by 0.25 g a day once a week to a final dose of 0.5-1 g qid. The maintenance dose was 0.5 g tid to qid. Primary end point was the proportion of patients with response according to the American College of Rheumatology 20 % improvement criteria (ACR20) at weeks 24. At 24 weeks, ACR20 responses were 53.0 % in TCM group and 66.5 % in WM group, (P < 0.001) at 24 weeks. ACR 50 responses were 31.6 % of TCM group and 42.6 % in WM group, (P = 0.01). ACR70 responses were 12.6 % in TCM group and 17.4 % in WM group, (P = 0.14). Side effects were observed more frequently in WM group. In this study, ACR20, ACR50 responses at 24 weeks were significantly better in the WM treated group, by intention to treat (ITT) and per protocol analysis. The ACR 70 response showed no significant difference between the two groups. TCM, while effective in treating RA, appears to be less effective than WM in controlling symptoms, but TCM is associated with fewer side effects.

Analysis on the Chinese medicine syndromes and demographic characteristics of patients with influenza-like illness in clinics of China.

OBJECTIVE: To investigate Chinese medicine (CM) patterns and epidemiological characters of patients with influenza-like illness (ILI) syndromes in clinics in China. METHODS: A prospective multi-center observational epidemiology survey on the clinical CM patterns of ILI and its prevalence was conducted from September 2009 to April 2010. A unified survey questionnaire was developed for data collection of ILI symptoms and CM patterns. Totally 45 hospitals from 22 provinces, municipality cities and autonomous regions of China participated this study. The collected data were input by EPI-data v3.1 and analyzed by SPSS 18.0, which included descriptive analysis and Chi-square test for group comparison. RESULTS: A total of 5,967 ILI patients were included in the study. The proportion of the 18-34 aged group (56.2%) was the largest; students (41.0%) were more than other occupations. Majority of the patients had the wind-heat invading Lung (Fei) syndrome (76%), while in Southwest China mainly wind-heat invading Lung syndrome and wind-cold tightening the exterior syndrome occurred. The typical symptoms of ILI were ranked as fatigue (80.9%), cough (72.2%), sore throat (67.2%), muscular soreness (67.1%), headache (65.4%), aversion to cold (60.1%), thirst (55.1%) and nasal obstruction (48.1%). CONCLUSIONS: The ILI patients in clinics were mainly teenagers and young adults. In regard to CM syndrome, wind-heat invading Lung syndrome prevailed in all regions except the Southwest China. The characteristics of CM syndrome of ILI patients may be relevant to age and region distribution.

Adult repellency and larvicidal activity of five plant essential oils against mosquitoes.

The larvicidal activity and repellency of 5 plant essential oils--thyme oil, catnip oil, amyris oil, eucalyptus oil, and cinnamon oil--were tested against 3 mosquito species: Aedes albopictus, Ae. aegypti, and Culex pipiens pallens. Larvicidal activity of these essentials oils was evaluated in the laboratory against 4th instars of each of the 3 mosquito species, and amyris oil demonstrated the greatest inhibitory effect with LC50 values in 24 h of 58 microg/ml (LC90 = 72 microg/ml) for Ae. aegypti, 78 microg/ml (LC90 = 130 microg/ml) for Ae. albopictus, and 77 microg/ml (LC90 = 123 microg/ml) for Cx. p. pallens. The topical repellency of these selected essential oils and deet against laboratory-reared female blood-starved Ae. albopictus was examined. Catnip oil seemed to be the most effective and provided 6-h protection at both concentrations tested (23 and 468 microg/ cm2). Thyme oil had the highest effectiveness in repelling this species, but the repellency duration was only 2 h. The applications using these natural product essential oils in mosquito control are discussed.