The influence of oxygen defects upon the electronic properties of Nb-doped TiO2 has been studied by using the general gradient approximation （GGA）＋U method. Four independent models （i.e., an undoped anatase cell, ...The influence of oxygen defects upon the electronic properties of Nb-doped TiO2 has been studied by using the general gradient approximation （GGA）＋U method. Four independent models （i.e., an undoped anatase cell, an anatase cell with a Nb dopant at Ti site （NbTi）, an anatase cell with a Nb-dopant and an oxygen vacancy （NbTi＋Vo）, and an anatase cell with a Nb-dopant and an interstitial oxygen （NbTi＋Oi）） were considered. The density of states, effective mass, Bader charge, charge density, and electron localization function were calcul^ited. The results show that in the NbTi＋Vo cell both eg and t2g levels of Ti 3d orbits make contributions to the electronic conductivity, and the oxygen vacancies （Vo） collaborate with Nb-dopants to favor the high electrical conductivity by inducing the Nb-dopants to release more excess charges. In NbTi＋Oi, an unoccupied impurity level appears in the band gap, which served as an acceptor level and suppressed the electronic conductivity. The results qualitatively coincide with experimental results and possibly provide insights into the preparation of TCOs with desirable conductivity.展开更多
Doping is an effective way to improve the activity of photocatalysts.The effect of doping on the magnetic properties of some photocatalysts that are easily recycled was studied using the local spin density approximati...Doping is an effective way to improve the activity of photocatalysts.The effect of doping on the magnetic properties of some photocatalysts that are easily recycled was studied using the local spin density approximation(LSDA)+U method on typical divalent metal oxide semiconductors CuO,NiO,Ni‐doped CuO,and Cu‐doped NiO.It is found that the influence of Ni doping on the spatial structure of CuO and that of Cu doping on the spatial structure of NiO are negligible because of the similar radii of Ni2+and Cu2+.The valence band and conduction band for Ni‐doped CuO are clearly spin‐split,corresponding to a net effective magnetic moment ofμeff=1.66μB.This may improve the photocatalytic efficiency and raise the recycle rate of photocatalysts.In the Cu‐doped NiO system,the presence of Cu3d states near to the Fermi level increases the width of the valence band and narrows the band gap with respect to that in pure NiO.Beyond the Cu3d states,within the band gap,appear two energy levels around the Fermi level,which may effectively separate the electron‐hole pair and also lead to enhanced absorption of visible light and infrared light.It can be concluded that the observed changes in the band structure may be helpful for improving the activity of photocatalysts and the doped systems have net magnetic moments,meaning that they are easily recycled and can be reused.展开更多
When the total least squares(TLS)solution is used to solve the parameters in the errors-in-variables(EIV)model,the obtained parameter estimations will be unreliable in the observations containing systematic errors.To ...When the total least squares(TLS)solution is used to solve the parameters in the errors-in-variables(EIV)model,the obtained parameter estimations will be unreliable in the observations containing systematic errors.To solve this problem,we propose to add the nonparametric part(systematic errors)to the partial EIV model,and build the partial EIV model to weaken the influence of systematic errors.Then,having rewritten the model as a nonlinear model,we derive the formula of parameter estimations based on the penalized total least squares criterion.Furthermore,based on the second-order approximation method of precision estimation,we derive the second-order bias and covariance of parameter estimations and calculate the mean square error(MSE).Aiming at the selection of the smoothing factor,we propose to use the U curve method.The experiments show that the proposed method can mitigate the influence of systematic errors to a certain extent compared with the traditional method and get more reliable parameter estimations and its precision information,which validates the feasibility and effectiveness of the proposed method.展开更多
A measurement of the ^235U prompt fission neutron spectrum (PFNS) by the recoil proton method was performed at the Institute of Nuclear Physics and Chemistry, China. Details of the method, which include the calculatio...A measurement of the ^235U prompt fission neutron spectrum (PFNS) by the recoil proton method was performed at the Institute of Nuclear Physics and Chemistry, China. Details of the method, which include the calculation and validation of the response matrix, are presented. The PFNS for ^235U in the energy range 1–12 MeV, induced by thermal neutrons, was obtained. The measured spectrum in the low-energy region was in good agreement with previous work and the ENDF/B-VII library, except for minor differences. In the high-energy region, however, the relative height of the measured spectrum was greater, and an analysis of the experiment indicated uncertainties of 13% at 10 MeV and 24% at 12 MeV. Experimental results showed that the recoil proton method could be used to measure prompt fission neutron spectra. Some directions for future work are included.展开更多
Quantitative descriptions of geochemical patterns and providing geochemical anomaly map are important in applied geochemistry. Several statistical methodologies are presented in order to identify and separate geochemi...Quantitative descriptions of geochemical patterns and providing geochemical anomaly map are important in applied geochemistry. Several statistical methodologies are presented in order to identify and separate geochemical anomalies. The U-statistic method is one of the most important structural methods and is a kind of weighted mean that surrounding points of samples are considered in U value determination. However, it is able to separate the different anomalies based on only one variable. The main aim of the presented study is development of this method in a multivariate mode. For this purpose, U-statistic method should be combined with a multivariate method which devotes a new value to each sample based on several variables. Therefore, at the first step, the optimum p is calculated in p-norm distance and then U-statistic method is applied on p-norm distance values of the samples because p-norm distance is calculated based on several variables. This method is a combination of efficient U-statistic method and p-norm distance and is used for the first time in this research. Results show that p-norm distance of p=2(Euclidean distance) in the case of a fact that Au and As can be considered optimized p-norm distance with the lowest error. The samples indicated by the combination of these methods as anomalous are more regular, less dispersed and more accurate than using just the U-statistic or other nonstructural methods such as Mahalanobis distance. Also it was observed that the combination results are closely associated with the defined Au ore indication within the studied area. Finally, univariate and bivariate geochemical anomaly maps are provided for Au and As, which have been respectively prepared using U-statistic and its combination with Euclidean distance method.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51002135 and 51172200)the Fundamental Research Funds for the Central Universities of Ministry of Education of China(Grant No.2013QNA4011)
文摘The influence of oxygen defects upon the electronic properties of Nb-doped TiO2 has been studied by using the general gradient approximation （GGA）＋U method. Four independent models （i.e., an undoped anatase cell, an anatase cell with a Nb dopant at Ti site （NbTi）, an anatase cell with a Nb-dopant and an oxygen vacancy （NbTi＋Vo）, and an anatase cell with a Nb-dopant and an interstitial oxygen （NbTi＋Oi）） were considered. The density of states, effective mass, Bader charge, charge density, and electron localization function were calcul^ited. The results show that in the NbTi＋Vo cell both eg and t2g levels of Ti 3d orbits make contributions to the electronic conductivity, and the oxygen vacancies （Vo） collaborate with Nb-dopants to favor the high electrical conductivity by inducing the Nb-dopants to release more excess charges. In NbTi＋Oi, an unoccupied impurity level appears in the band gap, which served as an acceptor level and suppressed the electronic conductivity. The results qualitatively coincide with experimental results and possibly provide insights into the preparation of TCOs with desirable conductivity.
基金supported by the National Natural Science Foundation of China(21377044,11304234,21573085)the Key Project of Natural Science Foundation of Hubei Province(2015CFA037)~~
文摘Doping is an effective way to improve the activity of photocatalysts.The effect of doping on the magnetic properties of some photocatalysts that are easily recycled was studied using the local spin density approximation(LSDA)+U method on typical divalent metal oxide semiconductors CuO,NiO,Ni‐doped CuO,and Cu‐doped NiO.It is found that the influence of Ni doping on the spatial structure of CuO and that of Cu doping on the spatial structure of NiO are negligible because of the similar radii of Ni2+and Cu2+.The valence band and conduction band for Ni‐doped CuO are clearly spin‐split,corresponding to a net effective magnetic moment ofμeff=1.66μB.This may improve the photocatalytic efficiency and raise the recycle rate of photocatalysts.In the Cu‐doped NiO system,the presence of Cu3d states near to the Fermi level increases the width of the valence band and narrows the band gap with respect to that in pure NiO.Beyond the Cu3d states,within the band gap,appear two energy levels around the Fermi level,which may effectively separate the electron‐hole pair and also lead to enhanced absorption of visible light and infrared light.It can be concluded that the observed changes in the band structure may be helpful for improving the activity of photocatalysts and the doped systems have net magnetic moments,meaning that they are easily recycled and can be reused.
基金supported by the National Natural Science Foundation of China,Nos.41874001 and 41664001Support Program for Outstanding Youth Talents in Jiangxi Province,No.20162BCB23050National Key Research and Development Program,No.2016YFB0501405。
文摘When the total least squares(TLS)solution is used to solve the parameters in the errors-in-variables(EIV)model,the obtained parameter estimations will be unreliable in the observations containing systematic errors.To solve this problem,we propose to add the nonparametric part(systematic errors)to the partial EIV model,and build the partial EIV model to weaken the influence of systematic errors.Then,having rewritten the model as a nonlinear model,we derive the formula of parameter estimations based on the penalized total least squares criterion.Furthermore,based on the second-order approximation method of precision estimation,we derive the second-order bias and covariance of parameter estimations and calculate the mean square error(MSE).Aiming at the selection of the smoothing factor,we propose to use the U curve method.The experiments show that the proposed method can mitigate the influence of systematic errors to a certain extent compared with the traditional method and get more reliable parameter estimations and its precision information,which validates the feasibility and effectiveness of the proposed method.
基金supported by the National Natural Science Foundation of China(No.11775196)the Chinese Special Project for ITER(No.2015GB108006)
文摘A measurement of the ^235U prompt fission neutron spectrum (PFNS) by the recoil proton method was performed at the Institute of Nuclear Physics and Chemistry, China. Details of the method, which include the calculation and validation of the response matrix, are presented. The PFNS for ^235U in the energy range 1–12 MeV, induced by thermal neutrons, was obtained. The measured spectrum in the low-energy region was in good agreement with previous work and the ENDF/B-VII library, except for minor differences. In the high-energy region, however, the relative height of the measured spectrum was greater, and an analysis of the experiment indicated uncertainties of 13% at 10 MeV and 24% at 12 MeV. Experimental results showed that the recoil proton method could be used to measure prompt fission neutron spectra. Some directions for future work are included.
文摘Quantitative descriptions of geochemical patterns and providing geochemical anomaly map are important in applied geochemistry. Several statistical methodologies are presented in order to identify and separate geochemical anomalies. The U-statistic method is one of the most important structural methods and is a kind of weighted mean that surrounding points of samples are considered in U value determination. However, it is able to separate the different anomalies based on only one variable. The main aim of the presented study is development of this method in a multivariate mode. For this purpose, U-statistic method should be combined with a multivariate method which devotes a new value to each sample based on several variables. Therefore, at the first step, the optimum p is calculated in p-norm distance and then U-statistic method is applied on p-norm distance values of the samples because p-norm distance is calculated based on several variables. This method is a combination of efficient U-statistic method and p-norm distance and is used for the first time in this research. Results show that p-norm distance of p=2(Euclidean distance) in the case of a fact that Au and As can be considered optimized p-norm distance with the lowest error. The samples indicated by the combination of these methods as anomalous are more regular, less dispersed and more accurate than using just the U-statistic or other nonstructural methods such as Mahalanobis distance. Also it was observed that the combination results are closely associated with the defined Au ore indication within the studied area. Finally, univariate and bivariate geochemical anomaly maps are provided for Au and As, which have been respectively prepared using U-statistic and its combination with Euclidean distance method.
