Related papers: Zigzag equilibrium structure in monatomic wires
A perfect Kagome lattice features flat bands that usually lead to strong electronic correlation effects, but how electronic correlation, in turn, stabilizes a perfect Kagome lattice has rarely been explored. Here, we study such effect in a…
We consider models of quasi-1-d, planar atomic wires consisting of several, laterally coupled rows of atoms, with mutually non-interacting electrons. This electronic wire system is coupled to phonons, corresponding, e.g., to some substrate.…
We analyze the phase diagram of a system of spin-1/2 Heisenberg antiferromagnetic chains interacting through a zig-zag coupling, also called zig-zag ladders. Using bosonization techniques we study how a spin-gap or more generally plateaux…
The formation of atomic wires via pseudomorphic step-edge decoration on vicinal silicon surfaces has been analyzed for Ga on the Si(112) surface using Scanning Tunneling Microscopy and Density Functional Theory calculations. Based on a…
The electronic structure in alkaline earth AeO (Ae = Be, Mg, Ca, Sr, Ba) and post-transition metal oxides MeO (Me = Zn, Cd, Hg) is probed with oxygen K-edge X-ray absorption and emission spectroscopy. The experimental data is compared with…
Many-electron systems confined to a quasi-1D geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have…
The atomic structure and elastic properties of Y-silicon nanowire junctions of fork- and bough-types were theoretically studied and effective Young modulus were calculated using the Tersoff interatomic potential. In the final stages of…
We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO$_2$(001) surface. Due to the coordination with several level oxygens, Au…
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…
We report the effect of AC electric fields in the range of 0.1-300 kHz on planar antiferroelectric SmZA layers of DIO. Significant results are (a) primary bifurcation into a quasistationary periodic instability with its voltage threshold Uc…
Electronic structures of SiC nanoribbons have been studied by spin-polarized density functional calculations. The armchair nanoribbons are nonmagnetic semiconductor, while the zigzag nanoribbons are magnetic metal. The spin polarization in…
Metal atomic chains have been reported to change their electronic or magnetic properties by slight mechanical stimulus. However, the mechanical response has been veiled because of lack of information on the bond nature. Here, we clarify the…
The cubic double perovskites A2ZnWO6 (A = Ba, Sr and Ca) are studied to understand the effect of A cation site, using the density functional theory (DFT) based full potential augmented plane wave method (FP-LAPW) with GGA and mBJ exchange…
We analyze the behavior of the longitudinal conductivity $\sigma_{zz}$ in a field perpendicular to the highly conducting plane of a quasi-2D {\em multiband} metal in the case of closed system and open systems where $\tau$ is fixed, $\tau$…
Using density functional theory we have performed theoretical investigations of the electronic properties of a free-standing one-dimensional organometallic vanadium-benzene wire. This system represents the limiting case of multi-decker…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
We predict the magnetic and electronic properties of a novel metal-organic framework. By combining density functional theory and density matrix renormalization group approaches, we find the diatomic Kagome crystal structure of the…
Using the Landauer formulation of transport theory and tight binding models of the electronic structure, we study electron transport through atomic wires that form 1D constrictions between pairs of metallic nano-contacts. Our results are…
In this article, we study zigzag graphene nanoribbons with edges reconstructed with Stone-Wales defects, by means of an empirical (first-neighbor) tight-binding method, with parameters determined by ab-initio calculations of very narrow…
We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111)…