We investigate the properties of the excess charge(electron, hole) introduced into a two-strand biomolecule. We consider the possibility that the stable soliton excitation can be formed due to interaction of excess ch...We investigate the properties of the excess charge(electron, hole) introduced into a two-strand biomolecule. We consider the possibility that the stable soliton excitation can be formed due to interaction of excess charge with the phonon subsystem. The influence of overlap of the molecular orbitals between adjacent structure elements of the macromolecular chain on the soliton properties is discussed. Special attention is paid to the influence of the overlapping of the molecular orbitals between structure elements placed on the different chains. Using the literature values of the basic energy parameters of the two-chain biomolecular structures, possible types of soliton solutions are discussed.展开更多
As typical strongly correlated electronic materials, manganites show rich magnetic phase diagrams and electronic structures depending on the doped carrier density. Most previous relevant studies of doped manganites re...As typical strongly correlated electronic materials, manganites show rich magnetic phase diagrams and electronic structures depending on the doped carrier density. Most previous relevant studies of doped manganites rely on the cubic/orthorhombic structures, while the hexagonal structure is much less studied. Here first-principles calculations are employed to investigate the magnetic and electronic structures of La-doped 4H-SrMnO_(3). By systematically analyzing the two kinds of La-doped positions, our calculations predict that the doped electron with lattice distortion would prefer to form polarons, which contribute to the local magnetic phase transition, nonzero net magnetization, and semiconducting behavior. In addition, the energy gap decreases gradually with increasing doping concentration, indicating a tendency of insulator–metal transition.展开更多
Using a nonadiabatic evolution method, we investigate the spin filter effect in organic polymers in the presence of a local magnetic field. Through a spin-dependent magnetic field, polarons （charge carrier） with dif...Using a nonadiabatic evolution method, we investigate the spin filter effect in organic polymers in the presence of a local magnetic field. Through a spin-dependent magnetic field, polarons （charge carrier） with different spins will feel repulsive or attractive force determined by their spins. Our simulations show that in a single-site magnetic field （affecting electrons at a single site）, for example V150 = 0.35 eV, or V150 = 0.45 eV, a spin-up polaron accelerated to saturated velocity by an electric field can pass through the field while the spin-down polaron is trapped. When the local field extends over several sites （Vn～ exp[-（n - nc）2/nw^2]）, similar behaviour is also found. Simultaneously we find that it is more likely to realize the spin filter effect in a comparatively large field since the polaron which feels attractive force is easily trapped by a local magnetic field.展开更多
Photoexcitation of a neutral soliton will create a polaron and a charged soliton. According to a tight-binding model and a nonadiabatic method, we investigate the dynamical process of these two photogenerated charge c...Photoexcitation of a neutral soliton will create a polaron and a charged soliton. According to a tight-binding model and a nonadiabatic method, we investigate the dynamical process of these two photogenerated charge carriers in an external electric field. It is found that the polaron and the soliton can pass through each other, which excludes the possibility of carrier recombination that usually occurs in existing organic solar cells. The results indicate a more efficient way to realize the optoelectric conversion by photoexciting polymer materials with soliton defects. On the other hand, it is found that solitons take on greater stability than polarons during collision.展开更多
基金Project supported by the Ministry of Education,Science and Technological Development of the Republic of Serbiathe Ministry of Science and Higher Education of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISiS” (Grant No.K2-2019-010)the Project within the Cooperation Agreement between the JINR,Dubna,Russian Federation and Ministry of Education and Science of the Republic of Serbia。
文摘We investigate the properties of the excess charge(electron, hole) introduced into a two-strand biomolecule. We consider the possibility that the stable soliton excitation can be formed due to interaction of excess charge with the phonon subsystem. The influence of overlap of the molecular orbitals between adjacent structure elements of the macromolecular chain on the soliton properties is discussed. Special attention is paid to the influence of the overlapping of the molecular orbitals between structure elements placed on the different chains. Using the literature values of the basic energy parameters of the two-chain biomolecular structures, possible types of soliton solutions are discussed.
基金supported by the Natural Science Foundation of Nanjing University of Posts and Telecommunications (Grant Nos.NY222167 and NY220005)。
文摘As typical strongly correlated electronic materials, manganites show rich magnetic phase diagrams and electronic structures depending on the doped carrier density. Most previous relevant studies of doped manganites rely on the cubic/orthorhombic structures, while the hexagonal structure is much less studied. Here first-principles calculations are employed to investigate the magnetic and electronic structures of La-doped 4H-SrMnO_(3). By systematically analyzing the two kinds of La-doped positions, our calculations predict that the doped electron with lattice distortion would prefer to form polarons, which contribute to the local magnetic phase transition, nonzero net magnetization, and semiconducting behavior. In addition, the energy gap decreases gradually with increasing doping concentration, indicating a tendency of insulator–metal transition.
基金Supported by the National Natural Science Foundation of China under Grant Nos 90403110, 10374017, and 10321003.
文摘Using a nonadiabatic evolution method, we investigate the spin filter effect in organic polymers in the presence of a local magnetic field. Through a spin-dependent magnetic field, polarons （charge carrier） with different spins will feel repulsive or attractive force determined by their spins. Our simulations show that in a single-site magnetic field （affecting electrons at a single site）, for example V150 = 0.35 eV, or V150 = 0.45 eV, a spin-up polaron accelerated to saturated velocity by an electric field can pass through the field while the spin-down polaron is trapped. When the local field extends over several sites （Vn～ exp[-（n - nc）2/nw^2]）, similar behaviour is also found. Simultaneously we find that it is more likely to realize the spin filter effect in a comparatively large field since the polaron which feels attractive force is easily trapped by a local magnetic field.
基金supported by the Special Funds of the National Natural Foundation of China (Grant No. 11047148)the Jining University Research Program,China (Grant No. 2010QNKJ04)
文摘Photoexcitation of a neutral soliton will create a polaron and a charged soliton. According to a tight-binding model and a nonadiabatic method, we investigate the dynamical process of these two photogenerated charge carriers in an external electric field. It is found that the polaron and the soliton can pass through each other, which excludes the possibility of carrier recombination that usually occurs in existing organic solar cells. The results indicate a more efficient way to realize the optoelectric conversion by photoexciting polymer materials with soliton defects. On the other hand, it is found that solitons take on greater stability than polarons during collision.
