Electronic excitations lie at the origin of most of the commonly measured spectra. However, the first-principles computation of excited states requires a larger effort than ground-state calculations, which can be very efficiently carried out within density-functional theory. On the other hand, two theoretical and computational tools have come to prominence for the description of electronic excitations. One of them, many-body perturbation theory, is based on a set of Green’s-function equations, starting with a one-electron propagator and considering the electron-hole Green’s function for the response. Key ingredients are the electron’s self-energy S and the electron-hole interaction. A good approximation for S is obtained with Hedin’s GW approach, using density-functional theory as a zero-order solution. First-principles GW calculations for real systems have been successfully carried out since the 1980s. Similarly, the electron-hole interaction is well described by the Bethe-Salpeter equation, via a functional derivative of S. An alternative approach to calculating electronic excitations is the time-dependent density-functional theory (TDDFT), which offers the important practical advantage of a dependence on density rather than on multivariable Green’s functions. This approach leads to a screening equation similar to the Bethe-Salpeter one, but with a two-point, rather than a four-point, interaction kernel. At present, the simple adiabatic local-density approximation has given promising results for finite systems, but has significant deficiencies in the description of absorption spectra in solids, leading to wrong excitation energies, the absence of bound excitonic states, and appreciable distortions of the spectral line shapes. The search for improved TDDFT potentials and kernels is hence a subject of increasing interest. It can be addressed within the framework of many-body perturbation theory: in fact, both the Green’s functions and the TDDFT approaches profit from mutual insight. This review compares the theoretical and practical aspects of the two approaches and their specific numerical implementations, and presents an overview of accomplishments and work in progress.

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Electronic excitations: density-functional versus many-body Green's-function approaches

Recently discovered carbon nanotubes have exhibited many unique material properties including very high thermal conductivity. Strong sp 2 bonding configurations in carbon network and nearly perfect self-supporting atomic structure in nanotubes give unusually high phonon-dominated thermal conductivity along the tube axis, possibly even surpassing that of other carbon-based materials such as diamond and graphite (in plane). In this chapter, we explore theoretical and experimental investigations for the thermal-transport properties of these materials.

Unusually High Thermal Conductivity of Carbon Nanotubes

Hexagonal boron nitride (h-BN) is a layered material with a graphite-like structure in which planar networks of BN hexagons are regularly stacked. As the structural analogue of a carbon nanotube (CNT), a BN nanotube (BNNT) was first predicted in 1994; since then, it has become one of the most intriguing non-carbon nanotubes. Compared with metallic or semiconducting CNTs, a BNNT is an electrical insulator with a band gap of ca. 5 eV, basically independent of tube geometry. In addition, BNNTs possess a high chemical stability, excellent mechanical properties, and high thermal conductivity. The same advantages are likely applicable to a graphene analogue-a monatomic layer of a hexagonal BN. Such unique properties make BN nanotubes and nanosheets a promising nanomaterial in a variety of potential fields such as optoelectronic nanodevices, functional composites, hydrogen accumulators, electrically insulating substrates perfectly matching the CNT, and graphene lattices. This review gives an introduction to the rich BN nanotube/nanosheet field, including the latest achievements in the synthesis, structural analyses, and property evaluations, and presents the purpose and significance of this direction in the light of the general nanotube/nanosheet developments.

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Boron Nitride Nanotubes and Nanosheets

Modeling hardness of polycrystalline materials and bulk metallic glasses

Carbon nanotubes are unique tubular structures of nanometer diameter and large length/diameter ratio. The nanotubes may consist of one up to tens and hundreds of concentric shells of carbons with adjacent shells separation of ∼0.34 nm. The carbon network of the shells is closely related to the honeycomb arrangement of the carbon atoms in the graphite sheets. The amazing mechanical and electronic properties of the nanotubes stem in their quasi-one-dimensional (1D) structure and the graphite-like arrangement of the carbon atoms in the shells. Thus, the nanotubes have high Young’s modulus and tensile strength, which makes them preferable for composite materials with improved mechanical properties. The nanotubes can be metallic or semiconducting depending on their structural parameters. This opens the ways for application of the nanotubes as central elements in electronic devices including field-effect transistors (FET), single-electron transistors and rectifying diodes. Possibilities for using of the nanotubes as high-capacity hydrogen storage media were also considered. This report is intended to summarize some of the major achievements in the field of the carbon nanotube research both experimental and theoretical in connection with the possible industrial applications of the nanotubes.

Carbon nanotubes: properties and application

Quantum physics has developed modern views of nature for more than a century. In addition to this traditional role, quantum physics has acquired new significance in the 21st century as the field responsible for driving and supporting nanoscience research, which will have even greater importance in the future because nanoscience will be the academic foundation for new technologies. The Department of Physics, Tokyo Institute of Technology, are now conducting a "Nanoscience and Quantum Physics" project (Physics G-COE project) supported by the Global Center of Excellence Program of the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT) in order to promote research and education in these important academic fields. The International Symposium on Nanoscience and Quantum Physics, held in Tokyo, Japan, 26–28 January 2011 (nanoPHYS'11) was organized by the Physics G-COE project of the Tokyo Institute of Technology to provide an international forum for the open exchange of topical information and for stimulating discussion on novel concepts and future prospects of nanoscience and quantum physics. There were a total of 118 papers including 34 invited papers. This nanoPHYS'11 is the fourth symposium of this kind organized by the Tokyo Institute of Technology. Topics focused on in the symposium included: Category 1: Novel nanostructure (Nanowires, Nanotubes, Spin-related structure, etc) Category 2: Novel transport and electronic properties (Graphene, Topological insulators, Coherent control, etc) Category 3: Electronic and optical properties of nanostructure Category 4: Fundamental physics and new concept in quantum physics Category 5: Quantum Physics – Quantum information Category 6: Quantum Physics – Nuclear and Hadron Physics Category 7: Quantum Physics – Astrophysics, etc All the papers submitted to this issue have been reviewed under a stringent refereeing process, according to the normal rules of this Journal. The editors are grateful to all the authors, the referees, and all the individuals involved in the symposium organization, in particular, all the committee members and secretaries who helped to make this symposium so successful. The organizing committee would like to take this opportunity to thank the invited speakers, the session chairs, and all the attendees for their contribution to the symposium. Susumu Saito, Hidekazu Tanaka, Takashi Nakamura and Masaaki Nakamura, Editors

International Symposium "Nanoscience and Quantum Physics 2011" (nanoPHYS'11)

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Thermodynamic Effects on Energetic, Structural, and Elastic Properties of Titanium Dioxide Polymorphs

We present a new general formalism for determining the excitation spectrum of interacting many-body systems. The basic assumption is that the number of the excitations is equal to the number of sites. Within this approximation, it is shown that the density-density response functions with two different pure-imaginary energies determine the excitation spectrum. The method is applied to the valence electrons of sodium clusters of differing sizes in the time-dependent local-density approximation (TDLDA). A jellium-sphere background model is used for the ion cores. The excitation spectra obtained in this way represent well the excitation spectra given by the full TDLDA calculation along the real energy axis. Important collective modes are reproduced very well.

New formalism for determining excitation spectra of many-body systems

https://iopscience.iop.org/article/10.1088/1757-899X/744/1/012032/pdf

Atomic structures and scanning tunnelling microscopy of nitrogen-doped carbon nanotubes

Effects of substitutional doping of nitrogen to TiO2 are studied within the framework of the density-functional theory (DFT). We compare the total energy and the electronic structure of pristine TiO2 with those of nitrogen-doped TiO2. It is found that the smaller the concentration of doped nitrogen is, the more energy is required for the substitutional doping of the nitrogen atom in both rutile and anatase phases. This result suggests that the doped nitrogen atoms tend to be clustered. A sizable reduction of the photoexcitation energy is also suggested in the rutile structure.

https://iopscience.iop.org/article/10.1088/1742-6596/302/1/012034/pdf

Susumu Saito

Papers

International Symposium "Nanoscience and Quantum Physics 2011" (nanoPHYS'11)

Thermodynamic Effects on Energetic, Structural, and Elastic Properties of Titanium Dioxide Polymorphs

New formalism for determining excitation spectra of many-body systems

Atomic structures and scanning tunnelling microscopy of nitrogen-doped carbon nanotubes

Impurities Effects on the Electronic Structure of Titanium Dioxide