Related papers: First-principles study of the Young's modulus of S…

An effective Hamiltonian scheme is developed to investigate structural and magnetic properties of BiFeO3 nanodots under short-circuit-like electrical boundary conditions. Various striking effects are discovered. Examples include (a) scaling…

We calculate the resistance and mean free path in long metallic and semiconducting silicon nanowires (SiNWs) using two different numerical approaches: A real space Kubo method and a recursive Green's function method. We compare the two…

This Letter is motivated by some recent experiments on pan-cake shaped nano-samples of metallic glass that indicate a decline in the measured shear modulus upon decreasing the sample radius. Similar measurements on crystalline samples of…

We study the size dependence of thermal conductivity in nanoscale semiconducting systems. An analytical formula including the surface scattering and the size confinement effects of phonon transport is derived. The theoretical formula gives…

The fracture strength of ZnO nanowires vertically grown on sapphire substrates was measured in tensile and bending experiments. Nanowires with diameters between 60 and 310 nm and a typical length of 2 um were manipulated with an atomic…

We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of <100> silicon nanowires. The different lateral reconstructions are explored by relaxing all the…

In this paper we review the theory of silicon nanowires. We focus on nanowires with diameters below 10 nm, where quantum effects become important and the properties diverge significantly from those of bulk silicon. These wires can be…

We blend together continuum elasticity and first principles calculations to measure by a computer experiment the Young modulus of hydrogenated graphene. We provide evidence that hydrogenation generally leads to a much smaller longitudinal…

We derive analytical expressions for the Young's modulus and the Poisson's ratio of the graphene nanoribbon, in which free edges are warped by the compressive edge stress. Our analytical formulas explicitly illustrate the reduction of the…

Energetics and quantized conductance in jellium modeled nanowires are investigated using the local density functional based shell correction method, extending our previous study of uniform in shape wires [C. Yannouleas and U. Landman, J.…

In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…

A novel method for controlling nanowire magnetic properties and growth from filling time profile is presented. The wires are grown with an electrodeposition method ("Template synthesis") with a wide selection of pore diameters. We show that…

In this short paper we review a series of publications, some of which are our own, where various aspects of size effects were examined. By analyzing a series of examples we show that various intensive macroscopic characteristics of…

We report an ab-initio investigation of several possible Si and Ge pristine nanowires with diameters between 0.5 and 1.2 nm. We considered nanowires based on the diamond structure, high-density bulk structures, and fullerene-like…

Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…

This article presents a brief review of the nanoscale free-electron model, which provides a continuum description of metal nanostructures. It is argued that surface and quantum-size effects are the two dominant factors in the energetics of…

Young's modulus is an important parameter for characterizing the strength of, and wave propagation through, a given material. This study improves the estimation of Young's modulus using the impulse excitation (IE) technique based on an…

This article reports the study of SnO by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical of SnO under high…

Phonon properties of small Si nanowires in [110] direction have been analyzed using density functional perturbation theory. Several samples with varying diameters ranging from 0.38 to 1.5 nm have been calculated. It is found that the…

Graphene nanowiggles (GNW) are graphene-based nanostructures obtained by making alternated regular cuts in pristine graphene nanoribbons. GNW were recently synthesized and it was demonstrated that they exhibit tunable electronic and…