Related papers: Band alignment at metal/ferroelectric interfaces: …
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…
A model for Metal-Ferroelectric-Metal structures with Schottky contacts is proposed. The model adapts the general theories of metal-semiconductor rectifying contacts for the particular case of metal-ferroelectric contact by introducing: the…
The effective barrier height between an electrode and a ferroelectric (FE) depends on both macroscopic electrical properties and microscopic chemical and electronic structure. The behavior of a prototypical electrode/FE/electrode structure,…
Interface effects on the ferroelectric behavior of PbTiO$_3$ ultrathin films deposited on SrTiO$_3$ substrate are investigated using an interatomic potential approach with parameters fitted to first-principles calculations. We find that the…
We use first principles density functional theory to investigate the softening of polar phonon modes in rutile TiO$_2$ under tensile (110)-oriented strain. We show that the system becomes unstable against a ferroelectric distortion with…
Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures identifying those nanostructures which possess highly anisotropic…
With the recent experimental verification that ferroelectric lattice distortions survive in the metallic phase of some materials, there is a desire to create devices that are both switchable and take advantage of the novel functionalities…
Band alignment (or band convergence) is a strategy suggested to provide improvements in the thermoelectric power factor (PF) of materials with complex bandstructures. The addition of more bands at the energy region that contributes to…
An unexplored physical mechanism which produces a magnetoelectric effect in ferroelectric/ferromagnetic multilayers is studied based on first-principles calculations. Its origin is a change in bonding at the ferroelectric/ferromagnet…
First principles calculations reveal that adding a metallic overlayer on LaAlO3/SrTiO3(001) eliminates the electric field within the polar LaAlO3 film and thus suppresses the thickness-dependent insulator-to-metal transition observed in…
Materials that combine magnetic and ferroelectric properties have generated increasing interest over the last few years, due to both their diverse properties and their potential utility in new types of magnetoelectric device applications.…
The design of the interfacial bondings at metal-oxide interfaces yields exciting new phenomena and can be a route to sustain, and even promote, ferroelectricity at the nanoscale. We study the impact of these interfaces on the nature of the…
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…
The interplay between ferroelectricity and band topology can give rise to a wide range of both fundamental and applied research. Here, we map out the emergence of nontrivial corner states in two-dimensional ferroelectrics, and remarkably…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
Barrier planes described by the Ionic Hubbard model and sandwiched between metallic planes on both sides are studied using unrestricted Hartree Fock. For zero onsite correlation, the presence of the metallic interface generates an…
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…
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 first-principles band theory paradigm has been a key player not only in the process of discovering new classes of topologically interesting materials, but also for identifying salient characteristics of topological states, enabling…