Spin textures and Larmor precession of holes modulated by the spin-orbit coupling confined in the two-dimensional Si Ge mixed-alloy quantum well system.

We theoretically study the spin textures of holes confined in the two-dimensional (2D) [Formula: see text] quantum well (QW) system. We particularly focus on the spin-orbit interaction (SOI) caused by the bulk-inversion-asymmetry (BIA) and explore the effective magnetic field (EMF) generated by the combination of the SOI couplings. For the study of the semiconductor mixed-alloy (MA) system, we propose the extended [Formula: see text] perturbation approach including possible perturbation terms crossing with the SOI couplings up to the second order ones.

Ground-state molecular and electronic structures of group-IV nanoribbons, nanorings and nanotubes.

Based on ab initio molecular orbital (MO) theory and first-principles band calculations, we systematically study the ground-state molecular and electronic structures of group-IV nanoribbons (NRBs), nanorings (NRGs) and nanotubes (NTBs) by substituting the honeycomb skeletal atoms with C, Si or Ge atoms. We then explore the energetics in the ground-state singlet-triplet (ST) crossover, particularly focusing on the configuration hybridization by electron correlation.

Theoretical study of the time-dependent phenomenon of photon-assisted tunneling through a charged quantum dot.

We have studied numerically the time-dependent photon-assisted tunneling (TD-PAT) process for electrons confined in quantum dots (QDs) by employing the finite difference method under the scheme of the TD-density functional theory (DFT). We have found the quasi-dark state (quasi-DS), where the injected electron remains in the QD. By varying the barrier thickness, we have calculated the TD profile of the electron density in a QD, and found the optimal geometry of the lozenge QD.

Molecular dynamical approach to the conformational transition in peptide nanorings and nanotubes.

We study the conformational transition in d,l-peptide nanorings (PNRs) and nanotubes (PNTs) computationally based on the total energy calculation. Ab initio energy calculation has been carried out to investigate the static states of PNRs, whereas the molecular dynamics (MD) calculation has been employed to examine PNRs' dynamical states. We, then, discuss the time-dependent (TD) feature via the transition process from E-type to B-type and vice versa.

Conformational transitions of cyclic D,L-peptides.

Conformational transitions of cyclic D,L-hexapeptides have been studied by first-principles calculations. Geometry optimizations for 20 types of homoresidue cyclic D,L-hexapeptide revealed that the cyclic peptides have two types of energetically stable backbone (extended (E) and bound (B) types); and for each type, the amino acid side chains have two orientations (equatorial and axial). Among the four types of isomer [E-type equatorial (E(eq)), B-type equatorial (B(eq)), E-type axial (E(ax)), and B-type axial (B(ax))], B(ax) is the energetically most preferred by most of the 20 encoded amino acid residues, whereas E(ax) is the least preferred.

Chelation of transition metal ions by peptide nanoring.

We have computationally studied the energetics and electronic structures of a chelate system where the guest cation is a transition metal (TM) and the host ligand is a peptide nanoring (PNR). The trapping of a TM cation by a cyclic peptide skeleton is primarily caused by the electrostatic interaction. The exchange interaction plays a secondary role in determining the relative stability in accordance with the spin multiplicity.

Variety of the molecular conformation in Peptide nanorings and nanotubes.

Possible molecular conformations in peptide nanorings and nanotubes were theoretically investigated by a mathematical conformation analysis as well as ab initio Hartree-Fock calculations. The mathematical analysis predicts not only the conventional nanorings having an extended-type (E-type) backbone (trans zigzag) but also the novel ones having bound-type (B-type) backbones with a smaller internal diameter. Ab initio calculations for the amino acid substitution reveal that all 20 encoded residues can form both types of the above nanorings as a local minimum.