Computational Discovery of A New Rhombohedral Diamond Phase

We identify by first-principles calculations a new diamond phase in R¯3c (D63d) symmetry, which has a 16-atom rhombohedral primitive cell, thus termed R16 carbon. This rhombohedral diamond comprises a characteristic all-sp3 six-membered-ring bonding network, and it is energetically more stable than previously identified diamondlike six-membered-ring bonded BC8 and BC12 carbon phases. A phonon mode analysis verifies the dynamic structural stability of R16 carbon, and electronic band calculations reveal that it is an insulator with a direct band gap of 4.45 eV. Simulated x-ray diffraction patterns provide an excellent match to recently reported distinct diffraction peaks found in milled fullerene soot, suggesting a viable experimental synthesis route. These findings pave the way for further exploration of this new diamond phase and its outstanding properties

ab initio Study of Strain-Induced Ferroelectricity in SrTiO3

Valley lines on total-energy surfaces for the zone-center distortions of free-standing and in-plane strained SrTiO3 are investigated with a newly developed first-principles structure optimization technique [Jpn. J. Appl. Phys. vol.43 (2004), p.6785]. The results of numerical calculations confirmed that the ferroelectricity is induced, and the Curie temperature is increased, by applying biaxial compressive or tensile strains. Along the distortion, strong nonlinear coupling between the soft- and hard-modes is demonstrated.Comment: 15 pages, 10 figures, submitted to Jpn. J. Appl. Phy

Ab initio Study of Valley Line on a Total-Energy Surface for Zone-Center Distortions of Ferroelectric Perovskite Oxides BaTiO3 and PbTiO3

An ab initio structure optimization technique is newly developed to determine the valley line on a total-energy surface for zone-center distortions of ferroelectric perovskite oxides and is applied to barium titanate BaTiO3 and lead titanate PbTiO3. The proposed technique is an improvement over King-Smith and Vanderbilt's scheme [Phys. Rev. B 49, p.5828 (1994)] of evaluating total energy as a function of the amplitude of atomic displacements. The results of numerical calculations show that total energy can be expressed as a fourth-order function of the amplitude of atomic displacements in BaTiO3 but not in PbTiO3.Comment: 4 pages, 5 figure

First-principles study of phenyl ethylene oligomers as current-switch

We use a self-consistent method to study the distinct current-switch of $2^{'}$-amino-4-ethynylphenyl-4'-ethynylphenyl-5'-nitro-1-benzenethiol, from the first-principles calculations. The numerical results are in accord with the early experiment [Reed et al., Sci. Am. \textbf{282}, 86 (2000)]. To further investigate the transport mechanism, we calculate the switching behavior of p-terphenyl with the rotations of the middle ring as well. We also study the effect of hydrogen atom substituting one ending sulfur atom on the transport and find that the asymmetry of I-V curves appears and the switch effect still lies in both the positive and negative bias range.Comment: 6 pages, 6 figure