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The possible ferromagnetic ground state of π-conjugated alternant hydrocarbon chains with unequal number of atoms on two sublattices is studied by the peierls-Hubbard model. Allowing for full lattice relaxation, a set of self-consistent iterative equations are established to study this system. The stabilities of the possible ferromagnetic ground states with respect to two kinds of unsymmetric site energies are also studied. We find that the ground state of the system is a stable ferromagnetic state as a result of the topological structure of the network and the electron-electron interaction. And the unsymmetric site energies, induced by substitutions, will severely weaken the stability of the ferromagnetic ground state.  相似文献   

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We explore differences between canonical and grand canonical ensembles of 500–2000 free electrons confined in a spherical well with a radius from 1.2 to 2 nm. The averaged occupation numbers of the electronic energy levels and their variances are calculated. For isolated Ag and Au particles, the sum of the variances of all occupation numbers differs from the corresponding bulk-metal value by a factor of 0.005 to 2.  相似文献   

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The next-nearest-neighbor hopping interactions of ρ-electrons in quasi-onedimensional organic polymer ferromagnet are considered by Peierls-Hubbard model, and a set of self-consistent equations are established to optimize the system. The competition between the SDW and CDW states, which is determined by the interplay between the electron-electron correlation and the next-nearest-neighbor hopping interaction, is studied. At the CDW state,the SDW along the main chain will be tuned by the CDW. Consequently the ferromagnetic state, in which all the spins of the unpaired electrons at side freeradicals are arranged parallelly,will be no longer a stable ground state of the system.  相似文献   

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Based on a theory model proposed for organic ferrornagnets, the spin configuration and spinwave excitations in quasi-one-dimensional organic polymer ferromagnets are studied. The results show that: 1) Owing to the unpaired electrons at side free-radicals, the degeneracy of the spin-wave will be removed, the lower branch of the spin-wave excitations will split off into two branches, and it shows ferromagnetic characters; 2) The anisotropic interactions between the unpaired electrons at side free-radicals will make an energy gap appear between the ground state and the lowest excited state.  相似文献   

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On the basis of a generalized SSH model, an organic polymer ferromagnet theory is proposed at the finite temperature in the self-consistent mean field approximation, and the specific heat and charge density of the quasione-dimensional interehain coupling organic ferromagnets are presented. We find that an obvious feature is to present itself the round peak for the specific heat with the temperature. This indicates unambiguously the presence of the phase transition in the system. The transition temperature plays down with increasing of the interchain coupling t2 or decreasing of the electron repulsion u. The curves of charge density with the temperature debase monotonously. This result illustrates that the higher the temperature is, the more electrons are excited.  相似文献   

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在饱和多相流体孔隙介质中,利用核磁共振测得的扩散系数可以区分油气水,并用于饱和度等岩石物理参数的求取,但在微小孔隙(< 20 μm)中,流体的表观扩散系数会偏离其自由扩散系数.通过有限差分和随机游走模拟方法对水分子在单孔隙及多孔隙介质中的扩散进行数值模拟,考察水分子扩散受限的程度.结合核磁共振在测井及实验室岩石物理应用的技术,进一步分析了受限扩散对求取油水饱和度等岩石物理参数造成的影响.同时,分析总结了两种模拟方法的使用条件及优缺点.  相似文献   

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Physics of the Solid State - The equation of the dynamics of the magnetic moment motion that has been averaged over the ensemble of nonequilibrium spin-injected electrons in a ferromagnetic...  相似文献   

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Discrepancies between Monte Carlo and Boltzmann calculations of electron drift and diffusion in gases have recently led some authors to call into question the same definition of diffusion coefficient perpendicular to the electric field. In this paper we report new results which confirm the observed discrepancies but at the same time we will show that the Monte Carlo results are consistent with more rigorous calculations based on theories of higher order than the first.  相似文献   

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The conduction of electrons through narrow channels formed on the surface of liquid helium is analyzed by numerical simulations. It is shown that, when electrons are strongly coupled, we have nonlinear and even negative dependence of conductance on the width of the constriction which is controlled by the gate voltage (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

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