Related papers: Structure of aluminum atomic chains
We develop a tight-binding model based on linear combination of atomic orbitals (LCAO) methods to describe the electronic structure of arrays of acceptors, where the underlying basis states are derived from an effective-mass-theory solution…
For the metals Au, Pt and Ir it is possible to form freely suspended monatomic chains between bulk electrodes. The atomic chains sustain very large current densities, but finally fail at high bias. We investigate the breaking mechanism,…
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…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
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…
Dressed Rydberg atoms in optical lattices are a promising platform for the quantum simulation of intriguing phenomena emerging in strongly interacting systems. Relevant to such a setup, we investigate the phase diagram of hard-core bosons…
We study the nonequilibrium dynamics of the linear to zigzag structural phase transition exhibited by an ion chain confined in a trap with periodic boundary conditions. The transition is driven by reducing the transverse confinement at a…
The polymer phases of AC60 form distinct crystal structures characterized by the mutual orientations of the (C60-)n chains. We show that the direct electric quadrupole interaction between chains always favors the orthorhombic structure Pmnn…
Starting from a model of rigid interacting C60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account i) van der Waals…
We combine Z-contrast scanning transmission electron microscopy with density-functional-theory calculations to determine the atomic structure of the Fe/AlGaAs interface in spin-polarized light-emitting diodes. A 44% increase in…
How atoms acquire three-dimensional bulk character is one of the fundamental questions in materials science. Before addressing this question, how atomic layers become a bulk crystal might give a hint to the answer. While atomically thin…
The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16) are studied under the relativistic all-electron density-functional calculations. It is found that the most stable structures of AunTi clusters with n=2-7 are…
We calculate the conductance of atomic chains as a function of their length. Using the Density Matrix Renormalization Group algorithm for a many-body model which takes into account electron-electron interactions and the shape of the…
In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous borophenes tend to be $5$-coordinated in contrast to commonly…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
We present results for the electronic and magnetic structure of Mn and Fe clusters on Nb(110) surface, focusing on building blocks of atomic chains as possible realizations of topological superconductivity. The magnetic ground states of the…
Recent advances in hydrogen lithography on silicon surfaces now enable the fabrication of complex and error-free atom-scale circuitry. The structure of atomic wires, the most basic and common circuit elements, plays a crucial role at this…
We discover the detailed atomic structure of $d$-MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the "tiling and decoration" approach. The atoms have invariable sites in the rectangle…
Organisms in nature can alter the short-range order of an amorphous precursor phase, thereby controlling the resulting crystalline structure. This phenomenon inspired an investigation of the effect of modifying the short-range order within…
The magnetic response and fluxoid transitions of superconducting aluminum rings of various sizes, deposited under conditions likely to generate a layered structure, show good agreement with a two-order-parameter Ginzburg-Landau model. For…