Related papers: Structural origins of electronic conduction in amo…
In this paper, we study several structural models of amorphous silicon, and discuss structural and electronic features common to all. We note spatial correlations between short bonds, and similar correlations between long bonds. Such…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
The mobility and disorder in the lattice of Cu atoms as liquid-like behavior is an important characteristic affecting the thermoelectric properties of Cu$_{2}$S. In this study, using a theoretical model called acanthite-like structure for…
Boron doped amorphous conducting carbon films show MI transition induced by doping. In this paper we discuss the ac conductivity of the films, which lie on the insulating side of MI transition. The ac conductivity data is analyzed as a…
The dimensionality of a correlated many-body system has a large impact on its electronic properties. When electrons are confined to one-dimensional chains of atoms their behavior is very different than in higher dimensional systems because…
Removing electrons from the CuO2 plane of cuprates alters the electronic correlations sufficiently to produce high-temperature superconductivity. Associated with these changes are spectral weight transfers from the high energy states of the…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
The structure of amorphous Cu$_2$GeTe$_3$ is investigated by a combination of anomalous x-ray scattering and extended x-ray absorption fine structure experiments. The experimental data are analyzed with a reverse Monte Carlo modeling…
Within a first principles framework, we study the electronic structure of the recently synthesized polymeric coordination compound Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene (CuCCP), which has been suggested to be a good realization…
Understanding the structural origins of the properties of amorphous materials remains one of the most important challenges in structural science. In this study we demonstrate that local 'structural simplicity', embodied by the degree to…
Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
We report detailed atomistic simulations combined with high-fidelity conductance calculations to probe the structural origins of conductance fluctuations in thermally evolving Au-benzene-1,4-dithiolate-Au junctions. We compare the behavior…
Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…
The thermally-induced structural evolution of silicon- and oxygen-containing hydrogenated amorphous carbon (a-C:H:Si:O) was investigated by X-ray photoelectron and absorption spectroscopy, as well as molecular dynamics (MD) simulations. The…
The fascinating electronic properties of the family of layered organic molecular crystals kappa-(BEDT-TTF)2X where X is an anion (e.g., X=I3, Cu[N(CN)2]Br, Cu(SCN)2) are reviewed. These materials are particularly interesting because of…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
Crystalline Co$_{x}$Cu$_{1-x}$ alloys show interesting magnetic behavior over the entire concentration regime. We here present a fully self- consistent first principles electronic structure studies of the electronic structure and magnetic…
One of the most accepted models that describe the anomalous thermal behavior of amorphous materials at temperatures below 1 K relies on the quantum mechanical tunneling of atoms between two nearly equivalent potential energy wells forming a…
Based on DFT calculations, we present the basic electronic structure of CuPb9(PO4)6O (Cu-doped lead apatite, LK-99), in two scenarios: (1) where the structure is constrained to the P3 symmetry and (2) where no symmetry is imposed. At the…