Related papers: A Brief Introduction to Band Structure in Three Di…
Our first experience of dimension typically comes in the intuitive Euclidean sense: a line is one dimensional, a plane is two-dimensional, and a volume is three-dimensional. However, following the work of Mandelbrot \cite{mandelbrot},…
In this article we extend previous semiclassical studies by including more general perturbative potentials of the harmonic oscillator in arbitrary spatial dimensions. Our starting point is a radial harmonic potential with an arbitrary even…
We present a comprehensive discussion on nonunitary superconductivity in complex quantum materials. Starting with a brief review of the notion of nonunitary superconductivity, we discuss its spectral signatures in simple models with only…
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…
High-fidelity numerical methods that model the physical layout of a device are essential for the design of many technologies. For methods that characterize electromagnetic effects, these numerical methods are referred to as computational…
We study a simple model of three-dimensional fermions close to a quadratic band touching point, built from the celebrated Luttinger single-particle Hamiltonian and an attractive contact interaction between the particles. Such a system…
We present an open-system quantum-mechanical 3D real-space study of the conduction band structure and conductive properties of two semiconductor systems, interesting for their beyond-Moore and quantum computing applications: phosphorus…
Even though organic conductors have complicated crystalline structure with low symmetry and large unit cell, band structure calculations predict multiband quasi-two dimensional electronic structure yielding very simple Fermi surface in most…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
Understanding the interactions between elementary particles and mapping out the internal structure of the hadrons are of fundamental importance in high energy nuclear and particle physics. This thesis concentrates on the strong interaction,…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
Band structure analysis is central to understanding wave propagation in periodic media; however, it becomes challenging in open systems owing to energy leakage. Photonic crystal (PhC) slabs exemplify such systems, featuring periodicity in…
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…
We demonstrate that higher-order electric susceptibilities in crystals can be enhanced and understood through nontrivial topological invariants and quantum geometry, using one-dimensional $\pi$-conjugated chains as representative model…
The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density…
We extend previous work applying elementary matrix mechanics to one-dimensional periodic arrays (to generate energy bands) to two-dimensional arrays. We generate band structures for the square lattice "2D Kronig-Penney model" (square…
The design of band-gap metamaterials, i.e., metamaterials with the capability to inhibit wave propagation of a specific frequency range, has numerous potential engineering applications, such as acoustic filters and vibration isolation…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
The use of machine learning interatomic potentials (MLIPs) in simulations of materials is a state-of-the-art approach, which allows achieving nearly \textit{ab initio} accuracy with orders of magnitude less computational cost.…