Related papers: Band alignment at metal/ferroelectric interfaces: …
With the motive of unraveling the origin of native vacancy induced magnetization in ferroelectric perovskite oxide systems, here we explore the consequences of electronic structure modification in magnetic ordering of oxygen deficient…
Half-Heuslers, an emerging thermoelectric material group, has complex bandstructures with multiple bands that can be aligned through band engineering approaches, giving us an opportunity to improve their power factor. In this work, going…
We study the electronic structure of bulk 1T-TaSe$_2$ in the charge density wave phase at low temperature. Our spatially and angle resolved photoemission (ARPES) data show insulating areas coexisting with metallic regions characterized by a…
In a coupled ferroelectric/ferromagnetic system, i.e. a composite multiferroic, the propagation of magnetic or ferroelectric excitations across the whole structure is a key issue for applications. Of a special interest is the dynamics of…
Recently it has been shown that surface plasmons supported by an interface between a 3+1 dimensional topological insulator and a metal or between a 3+1 dimensional topological insulator with residual bulk charge carriers and vacuum have a…
We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…
Design of novel artificial materials based on ferroelectric perovskites relies on the basic principles of electrostatic coupling and in-plane lattice matching. These rules state that the out-of-plane component of the electric displacement…
The formation of conducting channels of Ti${}_4$O${}_7$ inside TiO${}_2$-based memristors is believed to be the origin for the change in electric resistivity of these devices. While the properties of the bulk materials are reasonably known,…
Domain wall morphologies in ferroelectrics are believed to be largely shaped by electrostatic forces. Here, we show that for conducting domain walls, the morphology also depends on the details of the charge-carrier band structure. For…
The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…
Ferroelectricity, band topology, and superconductivity are respectively local, global, and macroscopic properties of quantum materials, and understanding their mutual couplings offers unique opportunities for exploring rich physics and…
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…
In condensed matter physics the quasi two-dimensional electron gas at the interface of two different insulators, polar LaAlO3 on non-polar SrTiO3 (LaAlO3/SrTiO3) is a spectacular and surprising observation. This phenomenon is LaAlO3 film…
Structural and electronic properties of zinc blende TlxIn(1-x)N alloy have been evaluated from first principles. The band structures have been obtained within the density functional theory (DFT), the modified Becke-Johnson (MBJLDA) approach…
We present a comprehensive first-principles study of the electronic charge redistribution in atomically sharp LaAlO$_3$/SrTiO$_3$(001) heterointerfaces of both n- and p-types allowing for non-stoichiometric composition. Using two different…
We propose a simple analytical model to explain possible appearance of the metallic conductivity in the two-dimensional (2D) LaAlO$_3$/SrTiO$_3$ interface. Our model considers the interface within a macroscopic approach which is usual to…
Electrical measurements of ferroelectric switching kinetics are widely used to probe the dynamics of polarization reversal, yet the influence of the measurement circuit is often underappreciated. In this paper, we show that the interplay…
Some correlated materials display an insulator-to-metal transition as the temperature is increased. In most cases this transition can also be induced electrically, resulting in volatile resistive switching due to the formation of a…
In this review, we propose a summary of the most recent advances in the first-principles study of ferroelectric oxide epitaxial thin films and multilayers. We discuss in detail the key roles of mechanical and electrical boundary conditions,…
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…