Dennis M. Newns

Intrinsic dead layer effect and the performance of ferroelectric thin film capacitors

We apply the Thomas theory of ferroelectricity to bulk and thin film perovskite ferroelectrics in the paraelectric regime above the transition temperature. From available data on bulk SrTiO3 we are able to fully determine the parameters in the Thomas theory for this material, with overall reasonable results, supporting its validity. In a new application of the Thomas theory to the surface of a thin ferroelectric film in the linear response regime, it is found that there is anticipated to be an intrinsic “dead layer effect” on the surface of a dielectric film which significantly reduces the effective dielectric constant observed in capacitor applications. Two predictions of the theory are verified from recent experimental data. An experiment is suggested to distinguish between linear and nonlinear surface effects.

MOTT TRANSITION FIELD EFFECT TRANSISTOR

A field effect transistor fabricated with an oxide channel has been shown to demonstrate switching characteristics similar to conventional siliconmetal oxide field effect transistors. This device is believed to operate via a Mott metal-insulator transition induced by the gate field, and offers a potential technology alternative for the regime beyond silicon scaling limitations.

Room-temperature ferromagnetic nanotubes controlled by electron or hole doping.

Nanotubes and nanowires with both elemental (carbon or silicon) and multi-element compositions (such as compound semiconductors or oxides), and exhibiting electronic properties ranging from metallic to semiconducting, are being extensively investigated for use in device structures designed to control electron charge. However, another important degree of freedom—electron spin, the control of which underlies the operation of ‘spintronic’ devices—has been much less explored. This is probably due to the relative paucity of nanometre-scale ferromagnetic building blocks (in which electron spins are naturally aligned) from which spin-polarized electrons can be injected. Here we describe nanotubes of vanadium oxide (VOx), formed by controllable self-assembly, that are ferromagnetic at room temperature. The as-formed nanotubes are transformed from spin-frustrated semiconductors to ferromagnets by doping with either electrons or holes, potentially offering a route to spin control in nanotube-based heterostructures.

Symplectic quaternion scheme for biophysical molecular dynamics

Massively parallel biophysical molecular dynamics simulations, coupled with efficient methods, promise to open biologically significant time scales for study. In order to promote efficient fine-grained parallel algorithms with low communication overhead, the fast degrees of freedom in these complex systems can be divided into sets of rigid bodies. Here, a novel Hamiltonian form of a minimal, nonsingular representation of rigid body rotations, the unit quaternion, is derived, and a corresponding reversible, symplectic integrator is presented. The novel technique performs very well on both model and biophysical problems in accord with a formal theoretical analysis given within, which gives an explicit condition for an integrator to possess a conserved quantity, an explicit expression for the conserved quantity of a symplectic integrator, the latter following and in accord with Calvo and Sanz-Sarna, Numerical Hamiltonian Problems (1994), and extension of the explicit expression to general systems with a flat phase space.

The M2 channel of influenza A virus: a molecular dynamics study

Molecular dynamics simulations have been performed on a tetramer of the 25‐residue (SSDPLVVAASIIGILHLILWILDRL) synthetic peptide [1] which contains the transmembrane domain of the influenza A virus M2 coat protein. The peptide bundle was initially assembled as a parallel α‐helix bundle in the octane portion of a phase separated water/octane system, which provided a membrane‐mimetic environment. A 4‐ns dynamics trajectory identified a left‐handed coiled coil state of the neutral bundle, with a water filled funnel‐like structural motif at the N‐terminus involving the long hydrophobic sequence. The neck of the funnel begins at V27 and terminates at H37, which blocks the channel. The C‐terminus is held together by inter‐helix hydrogen bonds and contains water below H37. Solvation of the S23 and D24 residues, located at the rim of the funnel, appears to be important for stability of the structure. The calculated average tilt of the helices in the neutral bundle is 27±5°, which agrees well with recent NMR data.

Molecular Dynamics Simulation of a Synthetic Ion Channel

A molecular dynamics simulation has been performed on a synthetic membrane-spanning ion channel, consisting of four alpha-helical peptides, each of which is composed of the amino acids leucine (L) and serine (S), with the sequence Ac-(LSLLLSL)3-CONH2. This four-helix bundle has been shown experimentally to act as a proton-conducting channel in a membrane environment. In the present simulation, the channel was initially assembled as a parallel bundle in the octane portion of a phase-separated water/octane system, which provided a membrane-mimetic environment. An explicit reversible multiple-time-step integrator was used to generate a dynamical trajectory, a few nanoseconds in duration for this composite system on a parallel computer, under ambient conditions. After more than 1 ns, the four helices were found to adopt an associated dimer state with twofold symmetry, which evolved into a coiled-coil tetrameric structure with a left-handed twist. In the coiled-coil state, the polar serine side chains interact to form a layered structure with the core of the bundle filled with H2O. The dipoles of these H2O molecules tended to align opposite the net dipole of the peptide bundle. The calculated dipole relaxation function of the pore H2O molecules exhibits two reorientation times. One is approximately 3.2 ps, and the other is approximately 100 times longer. The diffusion coefficient of the pore H2O is about one-third of the bulk H2O value. The total dipole moment and the inertia tensor of the peptide bundle have been calculated and reveal slow (300 ps) collective oscillatory motions. Our results, which are based on a simple united atom force-field model, suggest that the function of this synthetic ion channel is likely inextricably coupled to its dynamical behavior.

A field effect transistor based on the Mott transition in a molecular layer

Here we propose and analyze the behavior of a field effect transistor (FET)-like switching device, the Mott transition field effect transistor, operating on a novel principle, the Mott metal-insulator transition. The device has FET-like characteristics with a low “ON” impedance and high “OFF” impedance. Function of the device is feasible down to nanoscale dimensions. Implementation with a class of organic charge transfer complexes is proposed.

The Role of Chemistry in Graphene Doping for Carbon-Based Electronics

Graphene forms an important two-dimensional (2D) material class that displays both a high electronic conductivity and optical transparency when doped. Yet, the microscopic origin of the doping mechanism in single sheet or bulk intercalated systems remains unclear. Using large-scale ab initio simulations, we show the graphene surface acts as a catalytic reducing/oxidizing agent, driving the chemical disproportionation of adsorbed dopant layers into charge-transfer complexes which inject majority carriers into the 2D carbon lattice. As pertinent examples, we focus on the molecular SbCl(5) and HNO(3) intercalates, and the solid compound AlCl(3). Identifying the microscopic mechanism for the catalytic action of graphene is important, given the availability of large area graphene sheets, to spur research into new redox reactions for use in science and technology.

Demonstrating the Scalability of a Molecular Dynamics Application on a Petaflops Computer

The IBM Blue Gene/C parallel computer aims to demonstrate the feasibility of a cellular architecture computer with millions of concurrent threads of execution. One of the major challenges in this project is showing that applications can successfully scale to this massive amount of parallelism. In this paper we demonstrate that the simulation of protein folding using classical molecular dynamics falls in this category. Starting from the sequential version of a well known molecular dynamics code, we developed a new parallel implementation that exploited the multiple levels of parallelism present in the Blue Gene/C cellular architecture. We performed both analytical and simulation studies of the behavior of this application when executed on a very large number of threads. As a result, we demonstrate that this class of applications can execute efficiently on a large cellular machine.

A low-voltage high-speed electronic switch based on piezoelectric transduction

We propose a novel digital switch, the piezoelectronic transistor or PET. Based on properties of known materials, we predict that a nanometer-scale PET can operate at low voltages and relatively high speeds, exceeding the capabilities of any conventional field effect transistor (FET). Depending on the degree to which these attributes can be simultaneously achieved, the device has a broad array of potential applications in digital logic. The PET is a 3-terminal switch in which a gate voltage is applied to a piezoelectric (PE), resulting in expansion compressing a piezoresistive (PR) material comprising the channel, which then undergoes a continuous, reversible insulator-metal transition. The channel becomes conducting in response to the gate voltage. A high piezoelectric coefficient PE, e.g., a relaxor piezoelectric, leads to low voltage operation. Suitable channel materials manifesting a pressure-induced metal-insulator transition can be found amongst rare earth chalcogenides, transition metal oxides, and...