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We demonstrate the accuracy of the hybrid functional HSE06 for computing band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of conduction band offsets with a reliability that has eluded…
A central goal of condensed-matter physics is to understand how the diverse electronic and optical properties of crystalline materials emerge from the wavelike motion of electrons through periodically arranged atoms. However, more than 90…
Recent experiments on conduction between a semiconductor and a superconductor have revealed a variety of new mesoscopic phenomena. Here is a review of the present status of this rapidly developing field. A scattering theory is described…
How do complex adaptive systems, such as life, emerge from simple constituent parts? In the 1990s Walter Fontana and Leo Buss proposed a novel modeling approach to this question, based on a formal model of computation known as $\lambda$…
The theory of perfect crystals, founded upon the Bloch theorem, gives an understanding of extended quantum states grouped into energy bands, and permits the derivation of the dynamics of electrons in those states. The semiconductor physics…
Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction $\alpha$ of Hartree-Fock exchange. For each bulk component, the fraction $\alpha$ is tuned to…
Angle resolved photoemission spectroscopy (ARPES) reveals the features of the electronic structure of quasi-two-dimensional crystals, which are crucial for the formation of spin and charge ordering and determine the mechanisms of…
The interaction of electrons with a periodic potential of atoms in crystalline solids gives rise to band structure. The band structure of existing materials can be measured by photoemission spectroscopy and accurately understood in terms of…
The notion of a band gap is ubiquitous in the characterization of matter. Particularly interesting are pseudo-gaps, which are enigmatic regions of very low density of states that have been linked to novel phenomena like high temperature…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
The band offsets and the chemical bonding at the interfaces between (-201) $\beta$-Ga$_2$O$_3$ and Al$_2$O$_3$ polymorphs are studied through hybrid functional calculations. For alumina, we consider four representative phases, i.e.,…
A microscopic theory for the luminescence of ordered semiconductors is modified to describe photoluminescence of strongly disordered semiconductors. The approach includes both diagonal disorder and the many-body Coulomb interaction. As a…
Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods…
The band offsets between crystalline and hydrogenated amorphous silicon (a-Si:H) are key parameters governing the charge transport in modern silicon hetrojunction solar cells. They are an important input for macroscopic simulators that are…
I present a theory of electron dynamics in semiconductors with slowly varying composition. I show that the frequency-dependent conductivity, required for the description of transport and optical properties, can be obtained from a knowledge…
By comparing photoemission spectroscopy with a non-perturbative dynamical mean field theory extension to many-body ab initio calculations, we show in the prominent case of pentacene crystals that an excellent agreement with experiment for…
The semi-classical Bloch-Boltzmann theory is at the heart of our understanding of conduction in solids, ranging from metals to semi-conductors. Physical systems that are beyond the range of applicability of this theory are thus of…
In this contribution to the J. Phys. memorial issue in honor of Sandro Massidda I reflect on a phenomenon Sandro had been a part of. While theoretical condensed matter physicists have made, over the years, exciting and most elegant…
This article explores the deep interconnections among three seemingly unrelated concepts in condensed matter physics: electronic liquid crystal phases, multipole expansions, and altermagnetism. At the heart of these phenomena lies a shared…
The origin of the pseudogap behavior, found in many high-$T_c$ superconductors, remains one of the greatest puzzles in condensed matter physics. One possible mechanism is fermionic incoherence, which near a quantum critical point allows…