An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states ...An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states of MgH are derived. Then the associated spectroscopic parameters are determined and found to be in good accordance with the available experimental results. The permanent dipole moments （PDMs） and the spin-orbit （SO） matrix elements of A-S states are computed. The results show that the abrupt changes of PDMs and SO matrix elements are attributed to the variations of electronic configurations at the avoided crossing point. The SOC effect leads to the five A-S states split into ten Ω states and results in the double potential well of （2）1//2 state. Finally, the transition properties from the （2）1//2, （1）3//2 and （3）1//2 states to the ground state X2∑＋1//2 transitions are obtained, including the transition dipole moments, Franck-Condon factors and radiative lifetimes.展开更多
Combining theory and computation,we explore the Goos–H¨anchen(GH)effect for electrons in a single-layered semiconductor microstructure(SLSM)modulated by Dresselhaus spin–orbit coupling(SOC).GH displacement depe...Combining theory and computation,we explore the Goos–H¨anchen(GH)effect for electrons in a single-layered semiconductor microstructure(SLSM)modulated by Dresselhaus spin–orbit coupling(SOC).GH displacement depends on electron spins thanks to Dresselhaus SOC,therefore electron spins can be separated from the space domain and spinpolarized electrons in semiconductors can be realized.Both the magnitude and sign of the spin polarization ratio change with the electron energy,in-plane wave vector,strain engineering and semiconductor layer thickness.The spin polarization ratio approaches a maximum at resonance;however,no electron-spin polarization occurs in the SLSM for a zero in-plane wave vector.More importantly,the spin polarization ratio can be manipulated by strain engineering or semiconductor layer thickness,giving rise to a controllable spatial electron-spin splitter in the field of semiconductor spintronics.展开更多
传统的锂离子电池研究多注重本身相关机理以及储能能力的提高,而结构化电池不仅能够储能,且可以作为结构本身承受一定载荷.本文设计了一种新型结构化电池石墨负极板,通过修正准静态下石墨的力学指标得到对应高应变率下的压缩应力-应变...传统的锂离子电池研究多注重本身相关机理以及储能能力的提高,而结构化电池不仅能够储能,且可以作为结构本身承受一定载荷.本文设计了一种新型结构化电池石墨负极板,通过修正准静态下石墨的力学指标得到对应高应变率下的压缩应力-应变曲线、失效应变,采用数值分析方法对石墨负极板的承载能力进行了分析.同时,由于荷电状态(State of charge, SOC)会影响石墨的弹性模量、失效应变、厚度以及压缩应力-应变曲线等力学性能,因此在石墨的本构方程中考虑并修正了SOC产生的影响.通过有限元模拟了不同SOC下石墨负极板受到冲击后的响应,结果表明随着应变率或SOC增大,石墨负极板承载高速冲击的能力也随之降低.本文的研究成果可以为结构化电池负极的结构设计提供参考.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 11564019,11574114,11147158,91221301 and 11264020the Natural Science Foundation of Jilin Province under Grant No 20150101003JC
文摘An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states of MgH are derived. Then the associated spectroscopic parameters are determined and found to be in good accordance with the available experimental results. The permanent dipole moments （PDMs） and the spin-orbit （SO） matrix elements of A-S states are computed. The results show that the abrupt changes of PDMs and SO matrix elements are attributed to the variations of electronic configurations at the avoided crossing point. The SOC effect leads to the five A-S states split into ten Ω states and results in the double potential well of （2）1//2 state. Finally, the transition properties from the （2）1//2, （1）3//2 and （3）1//2 states to the ground state X2∑＋1//2 transitions are obtained, including the transition dipole moments, Franck-Condon factors and radiative lifetimes.
基金Project supported by the National Natural Science Foundation of China(Grant No.62164005).
文摘Combining theory and computation,we explore the Goos–H¨anchen(GH)effect for electrons in a single-layered semiconductor microstructure(SLSM)modulated by Dresselhaus spin–orbit coupling(SOC).GH displacement depends on electron spins thanks to Dresselhaus SOC,therefore electron spins can be separated from the space domain and spinpolarized electrons in semiconductors can be realized.Both the magnitude and sign of the spin polarization ratio change with the electron energy,in-plane wave vector,strain engineering and semiconductor layer thickness.The spin polarization ratio approaches a maximum at resonance;however,no electron-spin polarization occurs in the SLSM for a zero in-plane wave vector.More importantly,the spin polarization ratio can be manipulated by strain engineering or semiconductor layer thickness,giving rise to a controllable spatial electron-spin splitter in the field of semiconductor spintronics.
文摘传统的锂离子电池研究多注重本身相关机理以及储能能力的提高,而结构化电池不仅能够储能,且可以作为结构本身承受一定载荷.本文设计了一种新型结构化电池石墨负极板,通过修正准静态下石墨的力学指标得到对应高应变率下的压缩应力-应变曲线、失效应变,采用数值分析方法对石墨负极板的承载能力进行了分析.同时,由于荷电状态(State of charge, SOC)会影响石墨的弹性模量、失效应变、厚度以及压缩应力-应变曲线等力学性能,因此在石墨的本构方程中考虑并修正了SOC产生的影响.通过有限元模拟了不同SOC下石墨负极板受到冲击后的响应,结果表明随着应变率或SOC增大,石墨负极板承载高速冲击的能力也随之降低.本文的研究成果可以为结构化电池负极的结构设计提供参考.
