Related papers: Peierls Instability and Electron-Phonon Coupling i…
We present the relation between the atomic and spin-electronic structures of infinite single-row atomic wires made of Al atoms during their elongation using first-principles molecular-dynamics simulations. Our study reveals that the Peierls…
The Peierls instability in multi-channel metal nanowires is investigated. Hyperscaling relations are established for the finite-size-, temperature-, and wavevector-scaling of the electronic free energy. It is shown that the softening of…
We consider the Peierls instability due to the interaction of electrons with both acoustic and optical phonons. We suggest that such a transition takes place in carbon nanotubes with small radius. The topological excitations and the…
We use the Density Matrix Renormalization Group method to study a one-dimensional chain with Peierls electron-phonon coupling, which describes the modulation of the electron hopping by lattice distortions. We demonstrate that this system is…
A quantum-mechanical stability analysis of metallic nanowires within the free-electron model is presented. The stability is determined by an interplay of electron-shell effects, the Rayleigh instability due to surface tension, and the…
We have examined theoretically the spontaneous thinning process of tip-suspended nanowires, and subsequently studied the structure and stability of the monatomic gold wires recently observed by Transmission Electron Microscopy (TEM). The…
Atomic and electronic structures of phosphorene nanoribbons are studied within density functional theory. These novel materials present different physical phenomena expected in two very different physical systems: one dimensional metallic…
We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating…
Solid cylindrical nanowires are vulnerable to a Rayleigh-Plateau-type morphological instability. The instability results in a wire breakup, followed by formation of a chain array of spherical nanoparticles. In this paper, a base model of a…
The structural, electronic and vibrational properties of atomic wires composed of the early alkali metals lithium and sodium are studied using density functional perturbation theory. The s-like electronic states near the Fermi level couple…
The spin-Peierls instability in spin 1/2 XY chain coupled to dispersionless phonons of frequency $\omega$ has been studied in the nonadiabatic limit. We have chosen the Lang-Firsov variational wave function for the phonon subsystem to…
By means of {\it ab initio} simulations, we investigate the phonon band structure and electron-phonon coupling in small 4-\AA diameter nanotubes. We show that both the C(5,0) and C(3,3) tubes undergo above room temperature a Peierls…
We present a first-principles study of Peierls distortions in \emph{trans}-polyacetylene, polyacene, and armchair $(n,n)$ carbon nanotubes. Our findings suggest that the ground-state geometries of armchair $(n,n)$ carbon nanotubes, with $n$…
The Peierls instability, the spontaneous dimerization of a one-dimensional metallic chain at half filling, is a paradigmatic mechanism for charge-density-wave (CDW) formation. Here we test its robustness under finite doping and interchain…
We investigate electronic structures of Al quantum wires, both unsupported and supported on the (100) NaCl surface, using the density-functional theory. We confirm that unsupported nanowires, constrained to be linear, show magnetization…
We study the stability of conductance oscillations in monatomic sodium wires with respect to structural variations. The geometry, the electronic structure and the electronic potential of sodium wires suspended between two sodium electrodes…
The authors introduce a geometry for ultrathin Au and Ag wires that ab initio calculations indicate to be more stable than previously considered planar geometries for these systems, by about 0.1 eV per atom. This structure is insulating for…
Properties of low-dimensional spin-Peierls systems are described by using a one dimensional S=1/2 antiferromagnetic Heisenberg chain linearly coupled to a single phonon mode of wave vector pi (whose contribution is expected to be dominant).…
We study the presence of an external magnetic field, in combination with torsional strain, over the electron-phonon interactions in a type I Weyl semimetal. This particular superposition of field and strain, modeled in the continuum…
We present a technique to calculate the transport properties through one-dimensional models of molecular wires. The calculations include inelastic electron scattering due to electron-lattice interaction. The coupling between the electron…