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The electronic structure of nanoscopic oxide-coated aluminum islands is investigated using a tight-binding model that incorporates the geometry, chemistry and disorder of the particle. The oxide coat is found to significantly increase the…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
In this paper we analyse the mechanisms responsible for the bonding of electrons to metal surfaces. We present and validate a method to measure the energy distribution of dense electron ensembles at ambient conditions. We have found sharp…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
We investigate the influence of general forms of disorder on the robustness of superconductivity in multiband materials. Specifically, we consider a general two-band system where the bands arise from an orbital degree of freedom of the…
We investigate the three-dimensional electronic structure of the seminal charge-density-wave (CDW) material 2H-NbSe$_2$ by soft x-ray angle-resolved photoelectron spectroscopy and density-functional theory. Our results reveal the pronounced…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
Motion of a single electron in a disordered alloy and or interacting electrons systems such as magnetic materials, strongly correlated systems and superconductors is replaced by motion of that in an effective medium which is denoted by…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…
We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…
Exact construction of one electron eigenstates with flat, non-dispersive bands, and localized over clusters of various sizes is reported for a class of quasi-one dimensional looped networks. Quasiperiodic Fibonacci and Berker fractal…
A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
We study interacting electrons in a periodic potential and a uniform magnetic field ${\bf B}$ taking the spin-orbit interaction into account. We first establish a perturbation expansion for those electrons with respect to the Bloch states…
This work investigates two physics-based models that simulate the non-linear partial differential algebraic equations describing an electric double layer supercapacitor. In one model the linear dependence between electrolyte concentration…
We investigate the band structure of electrons bound on periodic curved surfaces. We have formulated Schr\"{o}dinger's equation with the Weierstrass representation when the surface is minimal, which is numerically solved. Bands and the…
Luttinger's theorem connects a basic microscopic property of a given metallic crystalline material, the number of electrons per unit cell, to the volume, enclosed by its Fermi surface, which defines its low-energy observable properties.…
We have developed a semi-analytical framework formulated in the canonical fermion representation to investigate strongly correlated electron systems. We consider the U=$\infty$ Hubbard model and used the equation of motion method to…
We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density functional theory (DFT) and local density approximation (LDA).…