148 citations · 254 across the 12 of their papers we have counts for
12 papers
Theory of Doping Induced High-Spin in a Model of Polyene-Based Molecular Magnets
Ping Huai, Yukihiro Shimoi, Shuji Abe
Control of intramolecular spin alignment is studied theoretically in a model of polyene-based molecular magnets in which delocalized electrons are coupled with localized radica…
Novel Electronic States in Graphene Ribbons -Competing Spin and Charge Orders-
Atsushi Yamashiro, Yukihiro Shimoi, Kikuo Harigaya +1
In a nanographene ring with zigzag edges, the spin-polarized state and the charge-polarized state are stabilized by the on-site and the nearest neighbor Coulomb repulsions, U and V…
Competition between spin and charge polarized states in nanographene ribbons with zigzag edges
Atsushi Yamashiro, Yukihiro Shimoi, Kikuo Harigaya +1
Effects of the nearest neighbor Coulomb interaction on nanographene ribbons with zigzag edges are investigated using the extended Hubbard model within the unrestricted Hartree-Fock…
Theoretical study on novel electronic properties in nanographite materials
Kikuo Harigaya, Atsushi Yamashiro, Yukihiro Shimoi +8
Antiferromagnetism in stacked nanographite is investigated with using the Hubbard-type model. We find that the open shell electronic structure can be an origin of the decreasing ma…
Electronic Control of Spin Alignment in pi-Conjugated Molecular Magnets
Ping Huai, Yukihiro Shimoi, Shuji Abe
Intramolecular spin alignment in pi-conjugated molecules is studied theoretically in a model of a Peierls-Hubbard chain coupled with two localized spins. By means of the exact diag…
Crucial Effects of Intramolecular Charge Distribution on the Neutral-Ionic Transition of Tetrathiafulvalene - p-Chloranil
Tohru Kawamoto, Takako Iizuka-Sakano, Yukihiro Shimoi +1
We calculated the Madelung energies of both the ground state and excited states in tetrathiafulvalene - p-chloranil (TTF-CA) by taking into account intramolecular charge distributi…