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The electronic structure and optical properties of metallic nanoshells are investigated using a jellium model and the Time Dependent Local Density Approximation (TDLDA). An efficient numerical implementation enables applications to…
We present a method for density-functional modeling of metallic overlayers grown on metallic supports. It offers a tool to study nanostructures and combines the power of self-consistent pseudopotential calculations with the simplicity of a…
We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1x1)-structures of Co on Cu(001) for coverages up to two monolayers. In particular we discuss the tendency towards phase…
A unified treatment of the cohesive and conducting properties of metallic nanostructures in terms of the electronic scattering matrix is developed. A simple picture of metallic nanocohesion in which conductance channels act as delocalized…
The surface atomic and electronic structure after deposition of 1/3 monolayer (ML) Te on Cu(111) was determined using a combination of low-energy electron diffraction (LEED), scanning tunneling microscopy and spectroscopy (STM/STS),…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
The appearance of "magic" heights of Pb islands grown on Cu(111) is studied by self-consistent electronic structure calculations. The Cu(111) substrate is modeled with a one-dimensional pseudopotential reproducing the essential features,…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
Using Kohn-Sham wave functions and their energy levels obtained by density-functional-theory total-energy calculations, the electronic structure of the two c(2x2) phases of Na on Al(001) are analysed; namely, the metastable hollow-site…
The electronic structure of nanocylinder without and with a small perturbation is investigated with the help of calculation of the local density of states. A continuum gauge field-theory model is used for this purpose. In this model, Dirac…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
Energetics and quantized conductance in jellium modeled nanowires are investigated using the local density functional based shell correction method, extending our previous study of uniform in shape wires [C. Yannouleas and U. Landman, J.…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
The electronic state in a CoO_2 plane of the layered cobalt oxides Na_{x}CoO_2 is investigated by using the 11 band d-p model on a two-dimensional triangular lattice, where the tight-binding parameters are determined so as to fit the LDA…
Crystalline nanoporous molecular networks are assembled on the Ag(111) surface, where the pores confine electrons originating from the surface state of the metal. Depending on the pore sizes and their coupling, an antibonding level is…
We apply density functional theory, in the local density approximation, to a quasi-one-dimensional electron gas in order to quantify the effect of Coulomb and correlation effects in modulating, and therefore patterning, the charge density…
The electronic structure of a single Na monolayer on the surface of single-crystal HfSe$_2$ is investigated using angle-resolved photoemission spectroscopy. We find that this system exhibits an almost perfect "nearly-free-electron" behavior…
In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [M. Payami and T. Mahmoodi, Can. J. Phys. {\bf 89}, 967 (2011)] to describe the equilibrium electronic and geometric properties of…
We perform an {\it ab initio} modeling of amorphous copper-doped alumina (a-Al$_2$O$_3$:Cu), a prospective memory material based on resistance switching, and study the structural origin of electronic conduction in this material. We generate…
Monolayer islands of molybdenum disulfide (MoS$_2$) on Au(111) form a characteristic moir\'e structure, leading to locally different stacking sequences at the S-Mo-S-Au interface. Using low-temperature scanning tunneling microscopy (STM)…