Related papers: First-principles study of metal-induced gap states…
The insulating state of matter can be probed by means of a ground state geometrical marker, which is closely related to the modern theory of polarization (based on a Berry phase). In the present work we show that this marker can be applied…
Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…
This paper deals with a significant family of compounds predicted by simplistic electronic structure theory to be metals but are, in fact, insulators. This false metallic state has been traditionally attributed in the literature to reflect…
The interface between topological and normal insulators hosts metallic states that appear due to the change in band topology. While these topological states at a surface, i.e., a topological insulator-air/vacuum interface, have been studied…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
The model of a strongly correlated system in which periodically spaced Anderson-Hubbard centers are introduced into narrow-band metal is considered. Besides the interactions between localized magnetic moments and strong on-site Coulomb…
A phenomenological model for the interface between trivial and topological two-dimensional insulators possessing the same band gap is presented. The model depends on three measurable parameters, the energy gap $E_g$, the Fermi velocity of…
Understanding complex correlated oxides and their phase transitions has long been a challenge. The difficulty largely arises from the intriguing interplay between multiple degrees of freedoms. While degeneracy can play an important role in…
Motivated by experiments on atomically smooth layers of LaTiO$_3$, a Mott insulator, sandwiched between layers of SrTiO$_3$, a band insulator, a simple model for such heterostructures is studied using quasi one-dimensional lattices and the…
The spatial distribution and site- distribution of metal induced gap states (MIGS) are studied by thickness dependent near edge x-ray absorption fine structure (NEXAFS) and comparing the cation and anion edge NEXAFS. The thickness dependent…
We obtain exact numerical solutions of the degenerate Hubbard model in the limit of large dimensions (or large lattice connectivity). Successive Mott-Hubbard metal insulator transitions at integer fillings occur at intermediate values of…
We present a microscopic picture rationalizing the surprisingly steep decrease of the band gap with temperature in insulators, crystalline or otherwise. The gap narrowing largely results from fluctuations of long-wavelength optical…
Pressure-induced insulator-to-metal transition (IMT) has been studied in the van der Waals compound iron thiophosphate (FePS3) using first-principles calculations within the periodic linear combination of atomic orbitals method with hybrid…
The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic M1 phase of vanadium dioxide are presented. In addition, the insulating M2 phase is investigated for the first time. The…
First principles simulations are conducted to shed light on the question of whether a two-dimensional topological insulator (2DTI) phase may be obtained at the interface between InAs and GaSb. To this end, the InAs/GaSb interface is…
I investigate band and Mott insulating states in a two-band Hubbard model, with the aim of understanding the differences between the idealised one-orbital model and the more realistic multi-band case. Using a projection ansatz I show that…
We present numerical and analytical results for the lifetime of emitters in close proximity to graphene sheets. Specifically, we analyze the contributions from different physical channels that participate in the decay processes. Our results…
Understanding the nature of metal/1D-semiconductor contacts such as metal/carbon nanotubes is a fundamental scientific and technological challenge for realizing high performance transistors\cite{Francois,Franklin}. A Schottky Barrier(SB) is…
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a…
Electrical properties of metal-semiconductor (M/SC) and metal/oxide/SC structures built with Zr or ZrO\_2 deposited on oxygen-terminated surfaces of (001)-oriented diamond films, comprising a stack of lightly p-doped diamond on a heavily…