Analysis of band-gap formation in squashed arm-chair CNT

The electronic properties of squashed arm-chair carbon nanotubes are modeled using constraint free density functional tight binding molecular dynamics simulations. Independent from CNT diameter, squashing path can be divided into {\it three} regimes. In the first regime, the nanotube deforms with negligible force. In the second one, there is significantly more resistance to squashing with the force being $\sim 40-100$ nN/per CNT unit cell. In the last regime, the CNT looses its hexagonal structure resulting in force drop-off followed by substantial force enhancement upon squashing. We compute the change in band-gap as a function of squashing and our main results are: (i) A band-gap initially opens due to interaction between atoms at the top and bottom sides of CNT. The $\pi-$orbital approximation is successful in modeling the band-gap opening at this stage. (ii) In the second regime of squashing, large $\pi-\sigma$ interaction at the edges becomes important, which can lead to band-gap oscillation. (iii) Contrary to a common perception, nanotubes with broken mirror symmetry can have {\it zero} band-gap. (iv) All armchair nanotubes become metallic in the third regime of squashing. Finally, we discuss both differences and similarities obtained from the tight binding and density functional approaches.Comment: 16 pages and 6 figures, To appear in PR

Break-down of the density-of-states description of scanning tunneling spectroscopy in supported metal clusters

Low-temperature scanning tunneling spectroscopy allows to probe the electronic properties of clusters at surfaces with unprecedented accuracy. By means of quantum transport theory, using realistic tunneling tips, we obtain conductance curves which considerably deviate from the cluster's density of states. Our study explains the remarkably small number of peaks in the conductance spectra observed in recent experiments. We demonstrate that the unambiguous characterization of the states on the supported clusters can be achieved with energy-resolved images, obtained from a theoretical analysis which mimics the experimental imaging procedure.Comment: 5 pages, 3 figure

Hybrid Quantum Mechanical/ Molecular Mechanical Methods for Studying Energy Transduction in Biomolecular Machines

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods have become indispensable tools for the study of biomolecules. In this article, we briefly review the basic methodological details of QM/MM approaches and discuss their applications to various energy transduction problems in biomolecular machines, such as long-range proton transports, fast electron transfers, and mechanochemical coupling. We highlight the particular importance for these applications of balancing computational efficiency and accuracy. Using several recent examples, we illustrate the value and limitations of QM/MM methodologies for both ground and excited states, as well as strategies for calibrating them in specific applications. We conclude with brief comments on several areas that can benefit from further efforts to make QM/MM analyses more quantitative and applicable to increasingly complex biological problems

Isotropic Spin Wave Theory of Short-Range Magnetic Order

We present an isotropic spin wave (ISW) theory of short-range order in Heisenberg magnets, and apply it to square lattice S=1/2 and S=1 antiferromagnets. Our theory has three identical (isotropic) spin wave modes, whereas the conventional spin wave theory has two transverse and one longitudinal mode. We calculate temperature dependences of various thermodynamic observables analytically and find good (several per cent) agreement with independently obtained numerical results in a broad temperature range.Comment: 4 pages, REVTeX v3 with 3 embedded PostScript figure

Various series expansions for a Heisenberg antiferromagnet model for SrCu2_2(BO3_3)2_2

We use a variety of series expansion methods at both zero and finite temperature to study an antiferromagnetic Heisenberg spin model proposed recently by Miyahara and Ueda for the quasi two-dimensional material SrCu$_2$(BO$_3$)$_2$. We confirm that this model exhibits a first-order quantum phase transition at T=0 between a gapped dimer phase and a gapless N\'eel phase when the ratio $x=J'/J$ of nearest and next-nearest neighbour interactions is varied, and locate the transition at $x_c=0.691(6)$. Using longer series we are able to give more accurate estimates of the model parameters by fitting to the high temperature susceptibility data.Comment: RevTeX, 13 figure

Quantum phase transitions in the Triangular-lattice Bilayer Heisenberg Model

We study the triangular lattice bilayer Heisenberg model with antiferromagnetic interplane coupling $J_\perp$ and nearest neighbour intraplane coupling $J= \lambda J_\perp$, which can be ferro- or antiferromagnetic, by expansions in $\lambda$. For negative $\lambda$ a phase transition is found to an ordered phase at a critical $\lambda_c=-0.2636 \pm 0.0001$ which is in the 3D classical Heisenberg universality class. For $\lambda>0$, we find a transition at a rather large $\lambda_c\approx 1.2$. The universality class of the transition is consistent with that of Kawamura's 3D antiferromagnetic stacked triangular lattice. The spectral weight for the triplet excitations, at the ordering wavevector, remains finite at the transition, suggesting that a phase with free spinons does not exist in this model.Comment: revtex, 4 pages, 3 figure