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Motivated by the technical and economic difficulties in further miniaturizing silicon-based transistors with the present fabrication technologies, there is a strong effort to develop alternative electronic devices, based, for example, on single molecules. Recently, carbon nanotubes have been successfully used for nanometre-sized devices such as diodes, transistors, and random access memory cells. Such nanotube devices are usually very long compared to silicon-based transistors. Here we report a method for dividing a semiconductor nanotube into multiple quantum dots with lengths of about 10nm by inserting Gd@C82 endohedral fullerenes. The spatial modulation of the nanotube electronic bandgap is observed with a low-temperature scanning tunnelling microscope. We find that a bandgap of approximately 0.5eV is narrowed down to approximately 0.1eV at sites where endohedral metallofullerenes are inserted. This change in bandgap can be explained by local elastic strain and charge transfer at metallofullerene sites. This technique for fabricating an array of quantum dots could be used for nano-electronics and nano-optoelectronics.

An efficient computational scheme based on the first-principles pseudopotential method is proposed for the electron emission from nanostructures under an applied electric field. The emission rate of the electron through the potential barrier is calculated by integrating the time-dependent Schr\"odinger equation for the states residing initially inside the emitter. Our approach takes into account the three-dimensional feature of the nanostructure as well as the realistic self-consistent potential. We have applied this method to the field emission of carbon nanotubes. The calculated emission currents are in good agreement with experimental data and exhibit strong dependence on the spatial distributions of the electronic wave functions.

The atomic structures and energetics of 90‐degree dislocation cores in Ge films on Si(001) substrates are investigated using the first‐principles density‐functional calculations. To discuss the energetics of 90‐degree dislocations, pairs of five‐ and seven‐membered Ge rings are proposed as the core structure of 90‐degree dislocation. The proposed core structure is found to be energetically stable with increasing Ge overlayers and we discuss the critical thickness of 90‐degree dislocation.

It is shown that a two-dimensional topological insulator can be realized and the band topology (equivalently, the edge states) may be further controlled by charge doping in an ultrathin SnTe film with a defect superstructure. Based on first-principles density functional theory (DFT), we predict that a Sn-Te bilayer, if exfoliated from three-dimensional bulk SnTe in the (1 1 1) direction, has a trivial band topology in its pristine form, but is made topologically nontrivial by introducing an appropriate array of defects. The emergence of the topological state is ascribed to the formation of topologically nontrivial narrow bands near the Fermi level by spin–orbit splitting of defect-induced bands. In addition, we demonstrate that a transition between a topological insulator and a normal insulator is possible under the electron or hole doping which can be useful for controlling the topological edge states.

Effects of oxygen adsorption on the field emission of carbon nanotubes are studied through first-principles calculations. Calculated emission currents are significantly enhanced when oxygen is adsorbed at the tip and the underlying physics is explained in terms of the change in the electronic structure by oxidation and the local field increase at the adsorption site. The issue of the current degradation accompanied by the oxidative etching is also addressed. The field-emission-microscopy images on the phosphor screen are simulated, displaying various patterns characteristic of each adsorption configuration.

We investigated double‐doped InGaAs/InAlAs heterostructures with high indium compositions. The heterostructures were grown by molecular beam epitaxy on GaAs(001) with metamorphic step‐graded buffer layers. The magneto‐transport characterization was performed by using Hall‐bar devices. We observed non‐monotonic magneto‐resistance oscillations, which indicate a single two‐dimensional electron gas (2DEG) with multiple‐subband occupation or a 2DEG bilayer. We also observed weak‐antilocalization in all samples, which is an evidence of spin‐orbit coupling.

We present a first-principles study of the structure and quantum electronic conductance of junctions consisting of two crossed (5,5) single-walled carbon nanotubes. The structures are determined by constrained minimization of total energy at a given force between the two tubes, simulating the effects of substrate-tube attraction or an applied force. We find that the intertube contact distance is very sensitive to the applied force in the range of 0--10 nN. The intertube conductance is sizable for realistic deformation expected from substrate interaction. The results explain the recent transport data on crossed nanotubes and show that these systems may be potentially useful as electromechanical devices.

Junctions consisting of two crossed single-walled carbon nanotubes were fabricated with electrical contacts at each end of each nanotube. The individual nanotubes were identified as metallic (M) or semiconducting (S), based on their two-terminal conductances; MM, MS, and SS four-terminal devices were studied. The MM and SS junctions had high conductances, on the order of 0.1 e 2 / h (where e is the electron charge and h is Planck's constant). For an MS junction, the semiconducting nanotube was depleted at the junction by the metallic nanotube, forming a rectifying Schottky barrier. We used two- and three-terminal experiments to fully characterize this junction.

The effects of impurities and local structural defects on the conductance of metallic carbon nanotubes are calculated using an ab initio pseudopotential method within the Landauer formalism. Substitutionally doped boron or nitrogen produces quasibound impurity states of a definite parity and reduces the conductance by a quantum unit $({2e}^{2}/h)$ via resonant backscattering. These resonant states show strong similarity to acceptor or donor states in semiconductors. The Stone-Wales defect also produces quasibound states and exhibits quantized conductance reduction. In the case of a vacancy, the conductance shows a much more complex behavior than the prediction from the widely used $\ensuremath{\pi}$-electron tight-binding model.

We investigate the hydrogen storage capacity of the light transition metal (TM)-decorated metal organic frameworks (MOFs) by performing ab initio density functional theory calculations. We find that among all the light TM elements, divalent Ti and Fe are suitable for decorating MOFs to enhance the hydrogen uptake, considering the H2 binding energy on the TM atom and the reversibly usable number of H2 molecules attached to the metal site. In general, the magnetization of metal atoms undergoes a high-spin to low-spin state transition when H2 molecules are adsorbed, which helps to stabilize the system energetically. By analyzing the projected density of states on each TM atom, it is shown that the d-level shift induced by the ligand field of the adsorbed H2 molecules contributes substantially to the H2 binding strength. We also study the stability of selected TM-decorated nanostructures against the attack of foreign molecules by examining the energetics of those contaminating molecules around the metal sites.

We propose a novel mechanism of superconductivity in MgB 2 based on the dynamic Jahn-Teller interactions between the doubly degenerate pσ electronic states and the E 2g phonon modes. The hopping motion of holes in the pσ states of the 2D B layers is constrained by accompanying phonons, and thereby a non-trivial superconducting state with multiple order parameters is found to arise from conventional electron–phonon interactions due to the presence of additional pairing channels.

Using combined density functional theory and nonequilibrium Green’s function techniques, we demonstrate that hydrogenated armchair single-walled carbon nanotubes (H-CNTs) can exhibit electronic, magnetic, and transport properties remarkably similar to zigzag graphene nanoribbons (ZGNRs). Hydrogen atoms break the circumferential periodic boundary condition of CNTs, incising them into two ZGNRs structurally. The staggered stacking ensures these two ZGNRs to be almost decoupled electronically and retain the electronic properties of monolayer ZGNRs. Interestingly, H-CNTs show unique advantages and application prospects over ZGNRs for their bilayer structure and diverse magnetic couplings between spin-polarized edge states.

We evaluate the time‐dependent potential at some quantum point contacts under irradiation of surface acoustic burst wave. The time and space dependences of the potential wave allow us to separate direct surface acoustic wave from other indirect acoustic wave and electromagnetic crosstalk. The technique can be used to separate the left‐and right‐moving acoustic waves.

To investigate an amorphous structure of Ge(2)Sb(2)Te(5) that satisfies the 8-N rule (so-called 'ideal glass'), we perform alternative melt-quench simulations on Si(2)As(2)Se(5) and replace atoms in the final structure with Ge-Sb-Te. The resulting structures have salient features of the 8-N rule such as the tetrahedral configuration for all Ge atoms and the localized Te lone pairs at the valence top. In addition, the average Ge-Te and Sb-Te distances are in good agreement with experiment. The energetic stability of the ideal glass supports the existence of this amorphous structure that is distinct from the melt-quenched glass. From the analysis of electronic structures and optical dielectric constants, it is concluded that the electronic character of the melt-quenched amorphous Ge(2)Sb(2)Te(5) lies in between the resonant p-bonding of the crystalline phase and the covalent bonding of the ideal glass.

We report on the demonstration of the active thermoelectric application to nanometer-scaled semiconductor devices. The thermoelectric heating already exists during programming in conventional phase change memory (PRAM) cells, which is only a minor supplement to Joule heating. Here, by rigorously designing devices, we have demonstrated an unprecedentedly high efficiency of PRAM, where the majority of the heat is supplied by the thermoelectric effect.

We investigate the feasibility of alkali-metal (AM)-decorated organic molecules for hydrogen storage using first-principles density functional calculations. The present studies indicate that AMs bind strongly to some organic molecules, and Li-doped organic molecules exhibit a higher storage capacity (>10 wt %) than Na or K. The adsorption energies of dihydrogen on Li-decorated organic molecules are in the range of 10–30 kJ/mol, acceptable for reversible H2 adsorption/desorption near room temperature. Regarding the H2 adsorption mechanism, it is demonstrated that the dipole originating from the charge transfer within the AM-organic molecule complex induces a dipole in the H2 molecule.

We present the first-principles study of effects of the charge dopants such as Cesium and Iodine encapsulated on the electronic structure of carbon nanotubes. An encapsulated cesium atom donates an electron to the nanotube and produces donor-like states below the conduction bands. In contrast, an iodine trimer (I$_{3}$) accepts an electron from the nanotube and produces an acceptor-like state above the valance band maximum. We find that a Cs atom inside a metallic armchair carbon nanotube gives rise to spatial oscillations of the density of states near the Fermi level., Applied Physics Letters (in press), 3 color figures

We present chemical state information on contamination-free Ge2Sb2Te5 thin film using high-resolution x-ray photoelectron spectroscopy (HRXPS) and the corresponding theoretical understanding of the chemical states, on both amorphous and metastable phases, illuminating the phase-change mechanism of the system. HRXPS data revealed that the Sb 4d shallow core level was split into two components having different binding energies and that the spin-orbit splitting feature of the Ge 3d level was enhanced as the system became metastable. Negligible change was observed in the Te 4d shallow core level, and in contrary to the previous report’s prediction less change in valance band spectra was observed. The results imply that Sb movement is also involved in the phase-change mechanism and that acquisition of shallow core-level spectra can be a useful measure for understanding phase-change mechanism. Hydrogenated SbTe6 octahedral-like cluster model was introduced to schematically interpret the generation of the two co...

We study the field-emission properties of an ultrathin silver nanowire using first-principles methods. The simulation and analysis of the field emission are carried out based on density-functional theory using a localized basis scheme. Through the explicit time evolution of wavefunctions, we obtain the emission currents and spatial distributions of emitted electrons from a silver nanowire. In contrast to carbon nanotubes, the localized states are not found. Instead, pronounced emission currents are observed for s-like extended states that are free of nodes in a plane normal to the field direction, and the total emission currents of a silver nanowire are found to be significantly larger than those of carbon nanotubes. A quantum-mechanical analysis is presented to explain the observed current enhancement. On the other hand, an ultrathin gold nanowire gives much smaller emission currents than the silver nanowire due to a larger work function.

We study the modification in the electronic structure of the carbon nanotube induced by vacancy-related defects using the first-principles calculation. Three defect configurations which are likely to occur in semiconducting carbon nanotubes are considered. A vacancy-adatom complex is found to bring about a pair of localized states deep inside the energy gap. A pentagon-octagon-pentagon topological defect produced by the divacancy is structurally stable and gives rise to an unoccupied localized state in the gap. We also discuss the character of partially occupied localized state produced by a substitutional impurity plus a monovacancy.

In an attempt to improve the field emission (FE) characteristics of carbon nanotubes (CNTs), we have performed a first-principles study on MgO-coated CNTs. A MgO slab covering a CNT tip under a strong electric field shows dielectric screening behaviours with applied electric fields up to 0.3 V A−1 and the effective dielectric constant approaches the bulk value within a few MgO layers. It is also found that the surface conduction band state of the MgO slab shifts down to the Fermi level as the applied electric field increases, indicating a FE mechanism different to that for CNTs without insulator coating. Electron emission via the surface conduction band of the insulator at the Fermi level is expected to enhance the FE current significantly, in agreement with a recent experiment.

We present ab initio pseudopotential calculations, within the local density approximation, for stoichiometric high-Tc copper oxide YBA2Cu3O7 and newly synthesized intermentallic compounds Lu(NiB)2C.

We discuss a few examples of cases in which the widely used mean-field approaches to alloys and alloy superlattices may not give complete solutions. These examples include the anomalously large Stokes and anti-Stokes real space-charge transfer over thick alloy barriers and the spatial extent of optical phonons in alloys and alloy superlattices, which have remained unsolved or controversial. We argue, both theoretically and experimentally, that approaches that fully account for inhomogeneities, partial ordering, and disorder effects in the alloys as well as the proper understanding of coupled quantum-mechanical systems do give answers to these important puzzles.

Model calculations are used to explore the role of demons (acoustic plasmons involving light and heavy mass carriers) in superconductivity. Heavy d electrons and light s and p electrons in a transition metal are used for discussion, but the calculation presented is more general, and the results can be applied to other systems. The analysis is based on the dielectric-function approach and the Bardeen-Cooper-Schrieffer theory. The dielectric function includes intraband and interband s-d scattering, and a tight-binding model is used to examine the role of s-d hybridization. The demon contribution generally reduces the Coulomb interaction between the electrons. Under suitable conditions, the model calculations indicate that the electron-electron interaction via demons can be attractive, but the results also suggest that this mechanism is probably not dominant in transition metals and transition-metal compounds. An attractive interband contribution is found, and it is proposed that this effect may lead to pairing in suitable systems.

The self-consistent pseudopotential method is applied to study the bulk and surface structurally related properties of Si. Equilibrium configurations are determined by minimizing the total energy of the system; the calculated bulk properties and the surface relaxation of Si are found to be in good agreement with experiment. The surface energy and the surface reconstruction of Si are briefly discussed.

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