Introduction to Quantum Materials Science Laboratory in Waseda University

Kyozaburo Takeda Our research efforts include projects to identify novel properties and establish new concepts latent in the interdisciplinary area of physics, chemistry, and biology. We also pay our effort to demonstrate their mechanisms on the basis of the quantum physics and chemistry with the help of supercomputers. The computational material designing is, then, one of our research targets. To reach these goals, I have divided my students into the following three groups, based on research interests: quantum materials (QM), quantum biology (QB), and quantum theory (QT). The QM group seeks to predict novel electronic properties before experiments based on the first-principles calculations, and then challenges the computational materials designing. This group focuses on the study of the electronic structure of novel polymers, such as Si-skeletal materials (polysilanes) and group-IV element polymers (Fig. i). Recently, the members of this group extend their studies to the semiconductor hetero-epitaxial system to reveal the elemental process of growth mechanism (Fig. ii). One of the tasks assigned to the QB group is to elucidate the electronic structures of peptide nanorings (PNRs) and peptide nanotubes (PNTs) (Fig. iii). Although alternating catenations of Land D-type amino acids produce PNRs, this group has identified the theoretical possibility of an unfamiliar PNR formed by L-type amino acids only if five L-type amino acids are catenated. The QB group has also succeeded in synthesizing the corresponding PNR (Fig. ix). This group recently demonstrated the amphi-ionophorability of PNRs

and the theoretical possibility of metal (Fe2+ e.g., Fig. ix) clathrated PNR. This material is expected not only to reveal the physiological activity of metal ions but also an application of pharmacological activity. The QT group has been examing the time-dependent (TD) features of electrons confined in the quantum dots (QDs), intensively as well as extensively, encountering curious, unfamiliar TD phenomena attributable to interstate interference. The interstate interference changes the rotational direction of electron density by varying only the strength of the applied static magnetic field, without changing its applied direction (Fig. x). This feature is in contrast to ordinal (single eigenstate) cyclotron motion, in which the magnetic field is applied in the opposite direction to invert rotation. The group also discovered that interference interactions give rise to "rotational'' fluctuations in electron density (charge density wave, CDW) even when the electrostatic (gate) potential is uniformly applied to the system (Fig. x).
(i) (ii) (iii)

(ix)

(x)
QCR LPG wave packet

A
QC QR

RPG

40[a.u.]

earth

40[a.u.]

B
50[a.u.] 50[a.u.]

time
C

60[a.u.]

60[a.u.]

Magnetic Field