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Vanadium ditelluride (VTe2) has been intensively explored to understand the charge density wave (CDW) phase and its connection to magnetic properties. Here, we conduct a systematic study to understand the fine structure of CDW via scanning tunneling microscopy (STM) combined with density functional theory (DFT) calculations. STM topograph at 79 K shows that a CDW phase in VTe2 has a stripe modulation with 3 × 1 periodicity, following the double zigzag chain of distorted Te lattices. Interestingly, the 3 × 1 CDW modulation undergoes contrast inversion between filled and empty state topographs. Atomistic features and contrast changes of CDW observed in STM are clearly reproduced in our DFT simulation images. Charge distribution calculation indicates that the spatial extension and density of Te 5 p orbitals have strong variations with filled and empty states, explaining the fine structure of 3 × 1 CDW in VTe2. Our finding provides an inspiring insight to further research on the less explored electronic structure of VTe2.

We demonstrate that the controlled distribution of nanoparticles can be achieved by employing the spin-coating method. The Co and Ag nanoparticles were uniformly distributed on the Si and SiO2 substrates with this method. The particle density was controllable by varying the concentration of colloids. The spatial distribution of the nanoparticles within the patterned area was also shown to be uniform with small boundary effect, which is favorable for current microelectronics technology. We propose that the spin-coating method can be utilized in developing mass production processes for future nanodevices.

A method for the dry thermal oxidation of a strained SiGe layer is proposed. By oxidation of a graded Si1−xGex layer, the effect of Ge pileup was significantly reduced and the undesirable strain relaxation by defect formation is prohibited. After oxidation, the oxidized SiGe layer was homogenized by postannealing process, and thereby a SiO2/SiGe interface with good structural properties was obtained. During postannealing, the homogenization was significantly enhanced by strain-induced diffusion, and it was clearly proved by the uphill diffusion. This result can propose an alternative oxidation method of strained SiGe/Si heterostructures.

We have recorded the x-ray diffraction (XRD) patterns of nanometer-size W metal clusters prepared at different average cluster sizes. Nanometer-size W metal clusters were produced through a collision induced clustering mechanism of W metal atoms generated by decomposing W(CO)6 vapors. The XRD patterns clearly showed that structure changed from amorphous→face- centered-cubic (fcc)→body-centered-cubic (bcc) with increasing average cluster size. This implies that W metal clusters do not simply approach the bulk bcc structure but pass through an intermediate fcc structure before they reach the bulk structure, as predicted by Tomanek, Mukherjee, and Bennemann [Phys. Rev. B 28, 665 (1983)].

Using a Green function method based on an atomic vibration model, herein we report the results from our investigation of phonon transport through multiple Si/PtSi layered structures. In contrast with values predicted using elastic wave theory and an impedance mismatch method, we find that a detailed atomic-vibration approach exhibits significantly suppressed phonon transport and leads to a 30-times reduction of the thermal conductance, compared to that of Si bulk. We attribute the origin of the suppression to the lack of PtSi phonon modes in the energy range of 20–30 meV, and to the effects of interface scattering between Si and PtSi layers.

Based on density-functional theory calculations, the effects of cation compositions on electronic structures of In-Sn-Zn-O amorphous semiconductors were investigated. We considered various composition ratios of In, Sn, and Zn in O stoichiometric condition, and found that the conduction band minimum (CBM) energy level decreases and the valence band tail (VBT) energy level extent increases as the sum of In and Sn ratios (RIn+RSn) increases. The CBM lowering is attributed to the increased overlap of the In-5s and Sn-5s orbitals as the RIn+RSn increases, and correspondingly the electron effective masses (me*) are found to be reduced. The VBT increase is found to be due to the increased density of the In and Sn atoms, near which the O-2p inter-site ppσ* coupling is larger than that near the Zn atoms. The acute O-(In,Sn)-O angles are suggested to be structurally important, giving the stronger O-O ppσ* coupling.

We investigate the maximum available free electron carrier density in Al-doped n-type ZnO, based on density-functional theory calculations. The Coulomb interactions between the Al dopants and the Zn-vacancy native acceptors are found to limit the carrier density. In typical growth conditions, the n-type doping limit is found to be in the range of 1019 ∼ 1021 cm−3.

The structural properties and magnetic phase stability of Fe(x)Pt(1−x) alloys in L12 crystal structure in bulk as well as thin film on Pt (110) substrate are studied by means of the highly precise full-potential linearized augmented plane-wave method within generalized gradient approximation. The antiferromagnetic (AFM) phase is found to be preferred over the ferromagnetic (FM) phase for FePt3 bulk alloy in agreement with experiment while FexPt(1−x), where x=0.25 and 0.5 with a film thickness smaller than 0.5nm, favor the FM phase. The total energy calculation assuming pseudomorphic strain reveals that the AFM preference for bulk is maintained in wide range of tetragonal distortion up to the value of 22% reached by the surface relaxation of thin film, implying that the magnetic configuration change from AFM to FM at the thin film surface is originated in rather complex surface effects beyond the structural relaxation. The FM preference of thin film is predicted to fast suppress as the film thickness incre...

Microscopic mechanism of autocatalytic structural transformations of fullerenes is investigated by the action-derived molecular dynamics. Dynamic pathways and the corresponding activation energies are obtained for the Stone-Wales transformation in fullerene and the fullerene coalescence, under the presence of extra carbon atoms. The adatom-assisted Stone-Wales transformation is proved to be a highly probable process unit for the structural transformations and annealing treatments of carbon-based graphitic networks. The complex processes of adatom-assisted fullerene coalescence, yielding very low activation energies, are presented.

In order to improve the material properties of the protective layer for alternating current plasma display panels, a small amount of ZnO was added to the MgO protective layer. The electrical properties and the surface characteristics of the Mg1−xZnxO films, deposited by a radio frequency magnetron sputtering method, were investigated. As the concentration of ZnO increases, the crystallinity of Mg1−xZnxO thin films improves and the grain size becomes larger. The firing and the sustaining voltages of panels with the Mg1−xZnxO protective layers, when the concentration of ZnO was 0.5at.%, was reduced by 20V, compared with the conventional panels with the MgO protective layers. It was also found that the panels with Mg1−xZnxO protective layers show the higher discharge intensity as the ZnO content increases at the same applied voltages, compared with panels with the conventional MgO protective layers.

ZnSe/GaAs heteroepitaxial structures were prepared by metalorganic chemical vapor deposition with the use of thermal cleaning treatments at varying hydrogen flow rates in preparing the substrate. The photoreflectance spectra for the samples prepared revealed Franz–Keldysh oscillation (FKO) signals with the superimposition of free exciton transition features. The FKO signals changed depending on the hydrogen flow rate while the exciton transition features remained unchanged. Fitting through Aspnes’ and Franz–Keldysh’s model showed that the built-in electric field at the interface increased as the hydrogen flow rate decreased. These results imply that the hydrogen flow rate in the course of thermal etching plays a crucial role in the change of the energy-band profile at the interface.