The structural and electronic properties of sodium bromide （NaBr） are investigated by the density functional theory （DFT） within the generalized gradient approximation （GGA） for the exchange and correlation ener...The structural and electronic properties of sodium bromide （NaBr） are investigated by the density functional theory （DFT） within the generalized gradient approximation （GGA） for the exchange and correlation energy. The equilibrium lattice constant, bulk modulus and its pressure derivative are obtained by fitting the calculated total energy to the third-order Birch-Murnaghan equation of state. The band structure along the higher symmetry axes in the Brillouin zone, the density of states （DOS） and the partial density of states （PDOS） are presented. The results have been discussed and compared with the available experimental and theoretical data.展开更多
Spinel zinc ferrites ZnFe2O4, prepared by co-precipitation method using the zinc nitrate Zn（NO3）2·6H2O and ferric nitrate Fe（NO3）3·2H2O as the raw materials, were characterized by the thermo gravimetric ...Spinel zinc ferrites ZnFe2O4, prepared by co-precipitation method using the zinc nitrate Zn（NO3）2·6H2O and ferric nitrate Fe（NO3）3·2H2O as the raw materials, were characterized by the thermo gravimetric analysis （TG） and differential scanning calorimeter （DSC）, X-ray diffraction （XRD） and scanning electron microscope （SEM）. The influence of synthesis conditions, such as Zn/Fe molar ratio, pH value, the sintering temperature and time, on the microstructures was detailedly investigated. The relationships between the microstructures and the synthesis conditions were discussed. The results show that the pure spinel zinc ferrites ZnFe2O4 are formed when the Zn/Fe molar ratio is 1.05∶2 at pH=8.5 or Zn/Fe molar ratio is 1∶2 at Ph=9-10, and the precursors are sintered at 1100 ℃ for 4 h. Especially no other phases are observed when the Zn/Fe molar ratio is 1∶2 at pH=10 and the precursor is sintered above 700 ℃ for 4 h. The higher sintering temperature and longer sintering time contribute to grain growth.展开更多
The temperature-dependent photoluminescence （PL） spectra of Baln204, prepared by coprecipitation, are measured and discussed. Aside from the reported 3.02-eV violet emission, the 1.81-eV yellow emission in- volved w...The temperature-dependent photoluminescence （PL） spectra of Baln204, prepared by coprecipitation, are measured and discussed. Aside from the reported 3.02-eV violet emission, the 1.81-eV yellow emission in- volved with oxygen vacancy is also observed at room temperature wherein the deep donor level is at 1.2 eV. With the temperature increasing, the peak energies for both emissions show a red shift. Moreover, the yel- low emission intensity decreases while the violet emission intensity increases. The temperature dependence of the yellow emission intensity fits very well into the one-step quenching process equation, indicating a fitted activation energy at 19.2 meV.展开更多
文摘The structural and electronic properties of sodium bromide （NaBr） are investigated by the density functional theory （DFT） within the generalized gradient approximation （GGA） for the exchange and correlation energy. The equilibrium lattice constant, bulk modulus and its pressure derivative are obtained by fitting the calculated total energy to the third-order Birch-Murnaghan equation of state. The band structure along the higher symmetry axes in the Brillouin zone, the density of states （DOS） and the partial density of states （PDOS） are presented. The results have been discussed and compared with the available experimental and theoretical data.
基金Funded by the National Science Foundation in China (No. 10804117)Natural Science Foundation of Shanghai (No. 08ZR1421900)the Major Program for the Fundamental Research of Shanghai (No. 06JC14033)
文摘Spinel zinc ferrites ZnFe2O4, prepared by co-precipitation method using the zinc nitrate Zn（NO3）2·6H2O and ferric nitrate Fe（NO3）3·2H2O as the raw materials, were characterized by the thermo gravimetric analysis （TG） and differential scanning calorimeter （DSC）, X-ray diffraction （XRD） and scanning electron microscope （SEM）. The influence of synthesis conditions, such as Zn/Fe molar ratio, pH value, the sintering temperature and time, on the microstructures was detailedly investigated. The relationships between the microstructures and the synthesis conditions were discussed. The results show that the pure spinel zinc ferrites ZnFe2O4 are formed when the Zn/Fe molar ratio is 1.05∶2 at pH=8.5 or Zn/Fe molar ratio is 1∶2 at Ph=9-10, and the precursors are sintered at 1100 ℃ for 4 h. Especially no other phases are observed when the Zn/Fe molar ratio is 1∶2 at pH=10 and the precursor is sintered above 700 ℃ for 4 h. The higher sintering temperature and longer sintering time contribute to grain growth.
基金supported by the National "973" Program of China (No.2010CB933700)the National Natural Science Foundation of China (Nos.10804117 and 60221502)+1 种基金the Shanghai Natural Science Foundation(No.08ZR1421900)the Knowledge Innovation Program of the Chinese Academy of Sciences
文摘The temperature-dependent photoluminescence （PL） spectra of Baln204, prepared by coprecipitation, are measured and discussed. Aside from the reported 3.02-eV violet emission, the 1.81-eV yellow emission in- volved with oxygen vacancy is also observed at room temperature wherein the deep donor level is at 1.2 eV. With the temperature increasing, the peak energies for both emissions show a red shift. Moreover, the yel- low emission intensity decreases while the violet emission intensity increases. The temperature dependence of the yellow emission intensity fits very well into the one-step quenching process equation, indicating a fitted activation energy at 19.2 meV.
