We study theoretically the ground state energy of a polaron near the interface of a polar-polar semiconductor by considering the Rashba spin-orbit （SO） coupling with the Lee-Low-Pines intermediate coupling method. O...We study theoretically the ground state energy of a polaron near the interface of a polar-polar semiconductor by considering the Rashba spin-orbit （SO） coupling with the Lee-Low-Pines intermediate coupling method. Our numerical results show that the Rashba SO interaction originating from the inversion asymmetry in the heterostructure splits the ground state energy of the polaron. The electron area/density and vector dependence of the ratio of the SO interaction to the total ground state energy or other energy composition are obvious. One can see that even without any external magnetic field, the ground state energy can be split by the Rashba SO interaction, and this split is not a single but a complex one. Since the presents of the phonons, whose energy gives negative contribution to the polaron＇s, the spin-splitting states of the polaron are more stable than electron＇s.展开更多
This paper summarizes the encrgy consumption of rail transit and the current situation of energy saving. Then it puts forward a number of policy support measures on the technology management from several aspects, such...This paper summarizes the encrgy consumption of rail transit and the current situation of energy saving. Then it puts forward a number of policy support measures on the technology management from several aspects, such as the raft line, traction power supply, energy-saving mode and so on The related research helps urban rail transit enterprises save energy consumption, reduce costs to improve their market competitiveness, as well as to promote the enterprises to fulfill social responsibility and carry out the sustainable development idea.展开更多
The two-state mechanism of the reaction of Nb(NH2)3 with N2O on the singlet and triplet potential energy surfaces has been investigated at the B3LYP level.Crossing points between the potential energy surfaces have bee...The two-state mechanism of the reaction of Nb(NH2)3 with N2O on the singlet and triplet potential energy surfaces has been investigated at the B3LYP level.Crossing points between the potential energy surfaces have been located using different methods.Analysis of the strain model shows that the singlet state of the four-coordinate(N2O)Nb(NH2)3 complex with N2O bonded via terminal N atom coordination(12) is more stable in the initial stage of reaction,since the bending of the N2O fragment [Edef(N2O) = 86.1 kcal mol-1] results in an energy splitting of the doubly degenerate LUMO;the low-energy LUMO can now strongly couple with the occupied Nb-localized d orbitals,forming a back-bond and transferring charge(q = 0.82 e) from Nb(NH2)3 to the N2O ligand.Going from 32 to 12,the reacting system changes spin multiplicity near the MECP(minimal energy crossing point) region,which takes place with a spin crossing barrier of 9.6-10.0 kcal mol-1.Analysis of spin-orbit coupling(SOC) indicates that MECP will produce a significant SOC matrix element.The value of SOC is 111.52 cm-1,due to the electron shift between two perpendicular φ orbitals with the same rotation direction,and the magnitude of the spin-multi-plicity mixing increases in the small energy gap between high-and low-spin states,greatly enhancing the probability of intersystem crossing.The probabilities of single(P1 ISC) and double(P2 ISC) passes estimated at MECP(SOC = 111.52 cm-1) are approximately 1.17×10-2 and 2.32×10-2,respectively.展开更多
基金The project supported by National Natural Science Foundation of China under Grant No. 10347004.
文摘We study theoretically the ground state energy of a polaron near the interface of a polar-polar semiconductor by considering the Rashba spin-orbit （SO） coupling with the Lee-Low-Pines intermediate coupling method. Our numerical results show that the Rashba SO interaction originating from the inversion asymmetry in the heterostructure splits the ground state energy of the polaron. The electron area/density and vector dependence of the ratio of the SO interaction to the total ground state energy or other energy composition are obvious. One can see that even without any external magnetic field, the ground state energy can be split by the Rashba SO interaction, and this split is not a single but a complex one. Since the presents of the phonons, whose energy gives negative contribution to the polaron＇s, the spin-splitting states of the polaron are more stable than electron＇s.
文摘This paper summarizes the encrgy consumption of rail transit and the current situation of energy saving. Then it puts forward a number of policy support measures on the technology management from several aspects, such as the raft line, traction power supply, energy-saving mode and so on The related research helps urban rail transit enterprises save energy consumption, reduce costs to improve their market competitiveness, as well as to promote the enterprises to fulfill social responsibility and carry out the sustainable development idea.
基金Tianshui Normal University for a grant from the "QingLan" Talent Engineering Fundsthe Key Project of Chinese Ministry of Education(211189) for support of this research
文摘The two-state mechanism of the reaction of Nb(NH2)3 with N2O on the singlet and triplet potential energy surfaces has been investigated at the B3LYP level.Crossing points between the potential energy surfaces have been located using different methods.Analysis of the strain model shows that the singlet state of the four-coordinate(N2O)Nb(NH2)3 complex with N2O bonded via terminal N atom coordination(12) is more stable in the initial stage of reaction,since the bending of the N2O fragment [Edef(N2O) = 86.1 kcal mol-1] results in an energy splitting of the doubly degenerate LUMO;the low-energy LUMO can now strongly couple with the occupied Nb-localized d orbitals,forming a back-bond and transferring charge(q = 0.82 e) from Nb(NH2)3 to the N2O ligand.Going from 32 to 12,the reacting system changes spin multiplicity near the MECP(minimal energy crossing point) region,which takes place with a spin crossing barrier of 9.6-10.0 kcal mol-1.Analysis of spin-orbit coupling(SOC) indicates that MECP will produce a significant SOC matrix element.The value of SOC is 111.52 cm-1,due to the electron shift between two perpendicular φ orbitals with the same rotation direction,and the magnitude of the spin-multi-plicity mixing increases in the small energy gap between high-and low-spin states,greatly enhancing the probability of intersystem crossing.The probabilities of single(P1 ISC) and double(P2 ISC) passes estimated at MECP(SOC = 111.52 cm-1) are approximately 1.17×10-2 and 2.32×10-2,respectively.
