Stability of ferromagnetism in Hubbard models with nearly flat bands

Whether spin-independent Coulomb interaction in an electron system can be the origin of ferromagnetism has been an open problem for a long time. Recently, a constructive approach to this problem has been developed, and the existence of ferromagnetism in the ground states of certain Hubbard models was established rigorously. A special feature of these Hubbard models is that their lowest bands (in the corresponding single-electron problems) are completely flat. Here we study models obtained by adding small but arbitrary translation-invariant perturbation to the hopping Hamiltonian of these flat-band models. The resulting models have nearly flat lowest bands. We prove that the ferromagnetic state is stable against a single-spin flip provided that Coulomb interactionU is sufficiently large. (It is easily found that the same state is unstable against a single-spin flip ifU is small enough.) We also prove upper and lower bounds for the dispersion relation of the lowest energy eigenstate with a single flipped spin, which bounds establish that the model has healthy spin-wave excitation. It is notable that the (local) stability of ferromagnetism is proved in nonsingular Hubbard models, in which we must overcome competition between the kinetic energy and the Coulomb interaction. We also note that this is one of the very few rigorous and robust results which deal with truly non-perturbative phenomena in many-electron systems. The local stability strongly suggests that the Hubbard models with nearly flat bands have ferromagnetic ground states. We believe that the present models can be studied as paradigm models for (insulating) ferromagnetism in itinerant electron systems.     

Mean field bound and GHS inequality

A new proof of the mean field bounds for magnetizations is presented. It applies to any single-component spin system which allows GHS inequality, and to anN-vector model forN 3, and to anN-solid sphere model for all values ofN, provided that the interactions are ferromagnetic and translation invariant.     

Effects of heat-treatment on electrochemical behavior

The polyacenic semiconductive (PAS) material is a typical amorphous carbon prepared by pyrolysis of phenolformaldehyde resin, and is actually utilized as anode of high-capacity rechargeable batteries. In this work, change in the discharging amount of Li⁺ before and after heat-treatment of the PAS electrodes at the various doping level was examined in detail. As a result, the doped Li can be classified into two types: (i) heat-resistant Li-dopant (or Li-dopant with high diffusion coefficient) and (ii)heat-fragile Li-dopant (or Li-dopant with low diffusion coefficient). The latter Li-dopants are generated above the doping level of 30% ([Li]/[C]→0.3) and is considered to be the origin of high-capacity of PAS anode compared with that of graphite anode. This aspect is also supported by the ESR, ⁷Li-NMR, and XPS observation results. This revised version was published online in August 2006 with corrections to the Cover Date.     

Solvent decompositions and physical properties of decomposition compounds in Li-ion battery electrolytes studied by DFT calculations and molecular dynamics simulations

The density functional theory (DFT) calculations have been performed for the reduction decompositions of solvents widely used in Li-ion secondary battery electrolytes, ethylene carbonate (EC), propylene carbonate (PC), dimethyl carbonates (DMC), ethyl methyl carbonate (EMC), and diethyl carbonate (DEC), including a typical electrolyte additive, vinylene carbonate (VC), at the level of B3LYP/6-311+G(2d,p), both in the gas phase and solution using the polarizable conductor calculation model. In the gas phase, the first electron reduction for the cyclic carbonates and for the linear carbonates is found to be exothermic and endothermic, respectively, while the second electron reduction is endothermic for all the compounds examined. On the contrary, in solution both first and second electron reductions are exothermic for all the compounds. Among the solvents and the additive examined, the likelihood of undergoing the first electron reduction in solution was found in the order of EC > PC > VC > DMC > EMC > DEC with EC being the most likely reduced. VC, on the other hand, is most likely to undergo the second electron reduction among the compounds, in the order of VC > EC > PC. Based on the results, the experimentally demonstrated effectiveness of VC as an excellent electrolyte additive was discussed. The bulk thermodynamic properties of two dilithium alkylene glycol dicarbonates, dilithium ethylene glycol dicarbonate (Li-EDC) and dilithium 1,2-propylene glycol dicarbonate (Li-PDC), as the major component of solid-electrolyte interface (SEI) films were also examined through molecular dynamics (MD) simulations in order to understand the stability of the SEI film. It was found that film produced from a decomposition of EC, modeled by Li-EDC, has a higher density, more cohesive energy, and less solubility to the solvent than the film produced from decomposition of PC, Li-PDC. Further, MD simulations of the interface between the decomposition compound and graphite suggested that Li-EDC has more favorable interactions with the graphite surface than Li-PDC. The difference in the SEI film stability and the behavior of Li-ion battery cycling among the solvents were discussed in terms of the molecular structures.     

Acridinylresorcinol as a self-complementary building block of robust hydrogen-bonded 2D nets with coordinative saturation. Preservation of crystal structures upon guest alteration,guest removal,and host modification

Acridinylresorcinol host 3 (9-(3,5-dihydroxy-1-phenyl)acridine) forms such adducts as 3.(benzene), 3.(chloroform), 3.0.5(toluene), and 3.(isobutyl benzoate). Modified acridinol host 4 (9-(3,5-dihydroxy-1-phenyl)-4-hydroxyacridine) having an additional OH group on the acridine ring affords such adducts as 4.(benzene), 4.(chloroform), 4.0.5(toluene).0.5(water), 4.(methanol).(water), and 4.(ethyl acetate). In the crystals, hosts 3 and 4 form hydrogen-bonded (O-H...O-H) poly(resorcinol) chains which are linked together via interchain O-H...N hydrogen bonds to give a coordinatively saturated (O-H...O-H...N) 2D net composed of doubly hydrogen-bonded and antiparallel-stacked, self-complementary cyclic dimer 3(2) or 4(2) as a rigidified building block, the otherwise flexible O-H...O-H hydrogen bonds being thereby taken in a cyclophane-like structure. This network turns out to be remarkably well preserved among the above adducts. Guest molecules, which are disordered in many cases, are incorporated in the cavities left. The binding of small polar guests to host 4 is primarily due to hydrogen bonding to the OH group on the acridine ring. The latter therefore acts only as a polarity modifier of preserved cavities. Adduct 3.(benzene), that is, 3(2).2(benzene) readily loses one of two guest molecules bound in each cavity to give a microporous half-filled adduct 3(2).(benzene) which adsorbs 1 mol of benzene to regenerate the starting full adduct without involving a phase change, as confirmed by X-ray powder diffractions and reversible Langmuir-type adsorption/desorption isotherms. The self-complementarity strategy for designing rigid crystal structures is discussed with a particular reference to the possibility of systematic perturbation/variation approaches in crystal engineering.     

Optimization of salting-out taste-masking system for micro-beads containing drugs with high solubility

The salting-out taste-masking system is a multiparticulate system consisting of a drug core, a salting-out layer containing salts and water-soluble polymers, and a water-penetration control layer containing water-insoluble materials. The system generates a long lag time (time when released drug is less than 1%) for numbness masking, and a subsequent immediate drug release for high bioavailability. Aiming to contain the system and drugs that cause numbness in oral disintegrating tablets, the system was optimized to reduce the particle size and contain drugs with high water solubility in this study. The amount of coating on the layers, the coating solvent, and the positioning of the components were also optimized. The findings in this study will lead to the provision of numbness-masked oral disintegrating tablets to patients.     

Development of neutron spin phase contrast imaging

We present an imaging technique utilizing a neutron spin interferometer. Neutron spin phase contrast is achieved in spatial resolved measurements of the phase difference between two superposed neutron spin states introduced by passing through a magnetic sample. Since the phase difference of spin states parallel and anti-parallel to the magnetic field is proportional to the magnetic field integral, it is possible to record images of the internal magnetic field distribution of the sample. Taking advantage of high transmission probabilities, neutron spin phase contrast provides non-destructive images of internal magnetic structures.