The Weakest Bound Electron Potential Model theory is used to calculate transition probability-values and oscillator strength-values for individual lines of Sc（Ⅲ） and Y（Ⅲ）. In this method, by solving the SchrSdin...The Weakest Bound Electron Potential Model theory is used to calculate transition probability-values and oscillator strength-values for individual lines of Sc（Ⅲ） and Y（Ⅲ）. In this method, by solving the SchrSdinger equation of the weakest bound electron, the expressions of energy eigenvalue and the radial function can be obtained. And a coupled equation is used to determine the parameters which are needed in the calculations. The ob- tained results of Sc（III） from this work agree very well with the accepted values taken from the National Institute of Standards and Technoligy （NIST） data base, most deviations are within the accepted level. For Y（Ⅲ） there are no accepted values reported by the NIST data base. So we compared our results of Y（Ⅲ） with other theoretical results, good agreement is also obtained.展开更多
Many systems can display a very short, rapid change stage (quasi-discontinuous region) inside a relatively very long and slow change process. A quantitative definition for the 'quasi-discontinuity' in these sy...Many systems can display a very short, rapid change stage (quasi-discontinuous region) inside a relatively very long and slow change process. A quantitative definition for the 'quasi-discontinuity' in these systems has been introduced. With the aid of a simplified model, some extraordinary Feigenbaum constants have been found inside the period-doubling cascades, the relationship between the values of the extraordinary Feigenbaum constants and the quasi-discontinuity of the system has also been reported. The phenomenon has been observed in Pikovsky circuit and Rose-Hindmash model.展开更多
In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique...In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique based on thefirst-principles density-functional theory (DFT).The ground-state properties, obtained by minimizing the total energy,are in favorable agreement with the previous work.From the band structure and charge densities as well as the theoryof crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected bythe electronic structure and molecular orbitals.Our calculated complex dielectric function is in good agreement withthe experimental data and the optical transitions are in accord with the electronic structure.展开更多
文摘The Weakest Bound Electron Potential Model theory is used to calculate transition probability-values and oscillator strength-values for individual lines of Sc（Ⅲ） and Y（Ⅲ）. In this method, by solving the SchrSdinger equation of the weakest bound electron, the expressions of energy eigenvalue and the radial function can be obtained. And a coupled equation is used to determine the parameters which are needed in the calculations. The ob- tained results of Sc（III） from this work agree very well with the accepted values taken from the National Institute of Standards and Technoligy （NIST） data base, most deviations are within the accepted level. For Y（Ⅲ） there are no accepted values reported by the NIST data base. So we compared our results of Y（Ⅲ） with other theoretical results, good agreement is also obtained.
文摘Many systems can display a very short, rapid change stage (quasi-discontinuous region) inside a relatively very long and slow change process. A quantitative definition for the 'quasi-discontinuity' in these systems has been introduced. With the aid of a simplified model, some extraordinary Feigenbaum constants have been found inside the period-doubling cascades, the relationship between the values of the extraordinary Feigenbaum constants and the quasi-discontinuity of the system has also been reported. The phenomenon has been observed in Pikovsky circuit and Rose-Hindmash model.
基金Supported by the National Natural Science Foundation of China under Grant No.50902110the National Aerospace Science Foundation of China under Grant No.2008ZF53058+3 种基金 the Specialized Research Foundation for Doctoral Program of Higher Education of China under Grant No.200806991032 the Doctorate Foundation of Northwestern Polytechnical University under Grant No.cx201005 the Northwestern Polytechnical University (NPU) Foundation for Fundamental Research under Grant No.NPU-FFR-W018108the 111 Project under Grant No.B08040
文摘In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique based on thefirst-principles density-functional theory (DFT).The ground-state properties, obtained by minimizing the total energy,are in favorable agreement with the previous work.From the band structure and charge densities as well as the theoryof crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected bythe electronic structure and molecular orbitals.Our calculated complex dielectric function is in good agreement withthe experimental data and the optical transitions are in accord with the electronic structure.
