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Interactions in one-dimensional (1D) electron systems are expected to cause a dynamical separation of electronic spin and charge degrees of freedom. A promising system for experimental observation of this non-Fermi-liquid effect consists of…
The Si(557)-Au surface, containing monatomic Au wires parallel to the steps, has been proposed as an experimental realization of an ideal one-dimensional metal. In fact, recent photoemission experiments on this system (Nature 402, 504…
We employ two Tight-Binding (TB) approaches to study the electronic structure and hole or electron transfer in B-DNA monomer polymers and dimer polymers made up of $N$ monomers (base pairs): (I) at the base-pair level, using the on-site…
Recent scanning tunneling microscopy (STM) experiments of Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8+\delta}$ have shown evidence of real-space organization of electronic states at low energies in the pseudogap state. We argue based on symmetry…
Twisted bilayers of two-dimensional materials have emerged as a highly tunable platform for studying broken symmetry phases. While most interest has been focused on emergent states in systems whose constituent monolayers do not feature…
Multimode spinless p-wave superconducting wires with a width W much smaller than the superconducting coherence length \xi are known to have multiple low-energy subgap states localized near the wire's ends. Here we compare the typical…
Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V…
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…
The sample dependence of various properties of hydrogenated amorphous silicon ($a$-Si:H) have been studied with 216 silicon atoms and 24 hydrogen atoms using the density functional based tight binding molecular dynamics simulations. The…
We compare the structural and mechanical properties of static packings composed of frictionless convex (ellipses) and concave (rigid dimers) particles in two dimensions. We employ numerical simulations to generate static packings and…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
Since the emergence of monolayer graphene as a promising two-dimensional material, many other monolayer and few-layer materials have been investigated extensively. An experimental study of few-layer Si2Te3 was recently reported, showing…
Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the…
Three single-layer tetragonal silicon carbides (SiC), termed as T1,T2 and T3, are proposed by density functional theory (DFT) computations. Although the three structures have the same topological geometry, they show versatile electronic…
Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…
Pair density waves (PDWs) are a inhomogeneous superconducting states whose Cooper pairs possess a finite momentum resulting in a oscillatory gap in space, even in the absence of an external magnetic field. There is growing evidence for the…
We study the geometric and electronic structures of silicene monolayer using density functional theory based calculations. The electronic structures of silicene show that it is a semi-metal and the charge carriers in silicene behave like…
Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged as a new class of two-dimensional (2D) semiconductors with extraordinary properties including the direct band gap in the visible frequency range, the…
Using time-dependent density-functional theory, we investigate the electronic stopping power of self-irradiated silicon through non-adiabatic dynamics simulations. For specific velocities above 0.6 atom units, electronic stopping shows a…
The structural properties of static, jammed packings of monodisperse spheres in the vicinity of the jamming transition are investigated using large-scale computer simulations. At small wavenumber $k$, we argue that the anomalous behavior in…