此文用密度泛函理论的平面波赝势方法研究Bi Nb O4的电子结构和光学性质.获得了Bi Nb O4是一种禁带宽度为2.74 e V的直接带隙半导体,价带顶主要是由O-2p态与Bi-6s态杂化而成,而导带底主要是由Nb-4d态构成等有益结果;还分析得出介电函数...此文用密度泛函理论的平面波赝势方法研究Bi Nb O4的电子结构和光学性质.获得了Bi Nb O4是一种禁带宽度为2.74 e V的直接带隙半导体,价带顶主要是由O-2p态与Bi-6s态杂化而成,而导带底主要是由Nb-4d态构成等有益结果;还分析得出介电函数、复折射率、能量损失等光学性质与电子态密度、能带结构存在内在的联系.展开更多
In the present work, a third form, the so-called HP-BiNbO4 synthesized at high pressure and high temperature is investigated with the in-situ angle-dispersive x-ray diffraction（ADXRD） measurements under high pressur...In the present work, a third form, the so-called HP-BiNbO4 synthesized at high pressure and high temperature is investigated with the in-situ angle-dispersive x-ray diffraction（ADXRD） measurements under high pressure. We explore the compression behavior and phase stability of HP-BiNbO4. The structure of HP-BiNbO4 is first determined. The x-ray diffraction data reveal that the structure HP-BiNbO4 is stable under pressures up to 24.1 GPa. The ADXRD data yield a bulk modulus Ko = 185（7） GPa with a pressure derivative Ko＇= 2.9（0.8）. Furthermore, the data are compared with those of other ABO4 compounds. The results show that the bulk modulus of HP-BiNbO4（about 185 GPa） is slightly higher than that of tetragonal BiVO4 and significantly greater than those of the tungstates and molybdates.展开更多
Bi1-xLaxNbO4 and Bi1-xZnxNbO4 nanocomposites were prepared by a simple coprecipitation method, and their composition, structure and morphology were characterized by modern testing techniques. The antibacterial activit...Bi1-xLaxNbO4 and Bi1-xZnxNbO4 nanocomposites were prepared by a simple coprecipitation method, and their composition, structure and morphology were characterized by modern testing techniques. The antibacterial activities of the as-prepared samples against Staphylococcus aureus, Escherichia coli and Candida albicans were measured by the experiments of powder inhibition zone, inhibition zone diameter and minimum inhibitory concentration under the irradiation of sunlight. The results show that the antibacterial activities of BiNbO4 doped with La and Zn are superior to that of the parent, and the composition of antibacterial agent and their mass ratio have a great influence on the antibacterial activities. Among these, the antibacterial activity of Bi0.96La0.04NbO4 against three bacteria was best and its antibacterial activity to Candida albicans was better than those to the other two kinds.展开更多
文摘此文用密度泛函理论的平面波赝势方法研究Bi Nb O4的电子结构和光学性质.获得了Bi Nb O4是一种禁带宽度为2.74 e V的直接带隙半导体,价带顶主要是由O-2p态与Bi-6s态杂化而成,而导带底主要是由Nb-4d态构成等有益结果;还分析得出介电函数、复折射率、能量损失等光学性质与电子态密度、能带结构存在内在的联系.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51472171 and 11427810)the Chinese Academy of Sciences(Grant Nos.KJCX2-SW-NO3 and KJCX2-SW-N20)
文摘In the present work, a third form, the so-called HP-BiNbO4 synthesized at high pressure and high temperature is investigated with the in-situ angle-dispersive x-ray diffraction（ADXRD） measurements under high pressure. We explore the compression behavior and phase stability of HP-BiNbO4. The structure of HP-BiNbO4 is first determined. The x-ray diffraction data reveal that the structure HP-BiNbO4 is stable under pressures up to 24.1 GPa. The ADXRD data yield a bulk modulus Ko = 185（7） GPa with a pressure derivative Ko＇= 2.9（0.8）. Furthermore, the data are compared with those of other ABO4 compounds. The results show that the bulk modulus of HP-BiNbO4（about 185 GPa） is slightly higher than that of tetragonal BiVO4 and significantly greater than those of the tungstates and molybdates.
基金Supported by the National Natural Science Foundation of China（No.20104017） and the College Students＇ Science and Technology Innovation Activities Plan of Zhejiang Province, China（No.2014R404056）.
文摘Bi1-xLaxNbO4 and Bi1-xZnxNbO4 nanocomposites were prepared by a simple coprecipitation method, and their composition, structure and morphology were characterized by modern testing techniques. The antibacterial activities of the as-prepared samples against Staphylococcus aureus, Escherichia coli and Candida albicans were measured by the experiments of powder inhibition zone, inhibition zone diameter and minimum inhibitory concentration under the irradiation of sunlight. The results show that the antibacterial activities of BiNbO4 doped with La and Zn are superior to that of the parent, and the composition of antibacterial agent and their mass ratio have a great influence on the antibacterial activities. Among these, the antibacterial activity of Bi0.96La0.04NbO4 against three bacteria was best and its antibacterial activity to Candida albicans was better than those to the other two kinds.
