Max Planck Society （MPG） and CAS recently set up a Partner Group on First-Principles Theory of High-pressure Oxidation Catalysis at the CAS Dalian Institute of Chemical Physics （DICP）.
Full-PotentiaJ Linearized Augmented Plane Wave plus locaJ orbital method （FPLAPW ＋10） calculations are performed for ThFe4P12 in the filled skutterudite in order to investigate the optical properties and to show th...Full-PotentiaJ Linearized Augmented Plane Wave plus locaJ orbital method （FPLAPW ＋10） calculations are performed for ThFe4P12 in the filled skutterudite in order to investigate the optical properties and to show the origin of the different optical transitions. It is found that the band gap is indirect for ThFe4P12. Then the contributions of the different transition peaks are analyzed from the imaginary part of the dielectric function. In contrast to recent experimental expectations, our calculations are in good agreement with experimental reflection spectra and ε1 （ω） spectrum.展开更多
The Inter-Parliamentary Union was formed in 1889, gathering, initially, 38 British and French parliamentarians. The IPU （guided, from 1901 up to 1908, by Fredreric Passy and William Randall Cremer）, was to support a...The Inter-Parliamentary Union was formed in 1889, gathering, initially, 38 British and French parliamentarians. The IPU （guided, from 1901 up to 1908, by Fredreric Passy and William Randall Cremer）, was to support and reinforce the objective of extending arbitration as a ＇peaceful tool＇ for resolving the dispute between states. The aftermath of the First World War marked a decisive step forward in the development of a strong liberal internationalist milieux which promoted a peaceful order based on the international rule of law. This paper summarizes some issues of ongoing research and it focuses on two key topics： the rise of parliamentary control of foreign policy and the making of ＇parliamentary diplomacy＇. Besides, it tried to elucidate, from another point of view, the political building of ＇transnational and peaceful politics＇ aimed at the growth of peaceful and ＇progressive＇ social relations among States and how the ＇peaceful politics＇ are subjects that engage the complexity and the deep-rooted issues of State facing to the ＇first globalization＇ and the ＇end of century crisis＇.展开更多
7-TiAl 的电子结构上的倔强的元素 Ta 和 W 的 alloying 效果被在密度的框架以内使用第一原则的分离变化方法调查功能的理论。杂质形成精力结果显示 Taand W 能通过替换稳定地呆在 TiAl 系统。Mulliken 人口，状态的密度和费用密度差别...7-TiAl 的电子结构上的倔强的元素 Ta 和 W 的 alloying 效果被在密度的框架以内使用第一原则的分离变化方法调查功能的理论。杂质形成精力结果显示 Taand W 能通过替换稳定地呆在 TiAl 系统。Mulliken 人口，状态的密度和费用密度差别结果证明 Ta 和 W 两个都产生在自己和附近的主人原子之间的强壮的相互作用。gamma-TIAL 上的二个元素的 alloying 效果是一样。展开更多
文摘Max Planck Society （MPG） and CAS recently set up a Partner Group on First-Principles Theory of High-pressure Oxidation Catalysis at the CAS Dalian Institute of Chemical Physics （DICP）.
基金The project supported by the Natural Science Foundation of Hubei Province under Grant No.2003ABA004
文摘Full-PotentiaJ Linearized Augmented Plane Wave plus locaJ orbital method （FPLAPW ＋10） calculations are performed for ThFe4P12 in the filled skutterudite in order to investigate the optical properties and to show the origin of the different optical transitions. It is found that the band gap is indirect for ThFe4P12. Then the contributions of the different transition peaks are analyzed from the imaginary part of the dielectric function. In contrast to recent experimental expectations, our calculations are in good agreement with experimental reflection spectra and ε1 （ω） spectrum.
文摘The Inter-Parliamentary Union was formed in 1889, gathering, initially, 38 British and French parliamentarians. The IPU （guided, from 1901 up to 1908, by Fredreric Passy and William Randall Cremer）, was to support and reinforce the objective of extending arbitration as a ＇peaceful tool＇ for resolving the dispute between states. The aftermath of the First World War marked a decisive step forward in the development of a strong liberal internationalist milieux which promoted a peaceful order based on the international rule of law. This paper summarizes some issues of ongoing research and it focuses on two key topics： the rise of parliamentary control of foreign policy and the making of ＇parliamentary diplomacy＇. Besides, it tried to elucidate, from another point of view, the political building of ＇transnational and peaceful politics＇ aimed at the growth of peaceful and ＇progressive＇ social relations among States and how the ＇peaceful politics＇ are subjects that engage the complexity and the deep-rooted issues of State facing to the ＇first globalization＇ and the ＇end of century crisis＇.
基金The authors are grateful to Dr.Tao Zhu for his kind help.This work was supported by the"973"Project from the Ministry of Science and Technology of China(Grant No.2006CB605102)the National Natural Science Foundation of China(Grant No.90306016).
文摘7-TiAl 的电子结构上的倔强的元素 Ta 和 W 的 alloying 效果被在密度的框架以内使用第一原则的分离变化方法调查功能的理论。杂质形成精力结果显示 Taand W 能通过替换稳定地呆在 TiAl 系统。Mulliken 人口，状态的密度和费用密度差别结果证明 Ta 和 W 两个都产生在自己和附近的主人原子之间的强壮的相互作用。gamma-TIAL 上的二个元素的 alloying 效果是一样。
