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Recent interests towards novel functionalities arising at domain walls of ferroic materials naturally call for a microscopic understanding. To this end, first-principles calculations have been performed in order to provide solid evidence of…
The electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and…
Ferroelectricity is usually found in compound materials composed by different elements. Here, based on first-principles calculations, we reveal the first example of spontaneous electrical polarization and ferroelectricity in stable…
The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material itself, or by environmental screening from the surrounding medium. The…
Understanding ferroelectricity is of both fundamental and technological importance to further stimulate the development of new materials designs and manipulations. Here, we perform an in-depth first-principle study on the well-known…
Switchable order parameters in ferroic materials are essential for functional electronic devices, yet disruptions of the ordering can take the form of planar boundaries or defects that exhibit distinct properties. Characterizing the…
We study the effect of electron-electron interactions in the electronic properties of a biased graphene bilayer. This system is a semiconductor with conduction and valence bands characterized by an unusual ``mexican-hat'' dispersion. We…
Extraordinary physical properties arise at polar interfaces in oxide materials, including the emergence of two-dimensional electron gases, sheet-superconductivity, and multiferroicity. A special type of polar interface are ferroelectric…
The existence of macroscopic shell structure of submicron metal clusters is known for several decades. Since the most studies provide theoretical analysis for clusters of spherical shape, the electron density inhomogeneities caused by shell…
In ferroelectricity, atomic-scale dipole moments interact collectively to produce strong electro-mechanical coupling and switchable macroscopic polarization. Hence, the functionality of ferroelectrics emerges at a solid-solid phase…
For the first time, the dielectric response of a BaTiO3 thin film under an AC electric field is investigated using time-resolved X-ray absorption spectroscopy at the Ti K-edge to clarify correlated contributions of each constituent atom on…
Ferroelectric materials display exotic polarization textures at the nanoscale that could be used to improve the energetic efficiency of electronic components. The vast majority of studies were conducted in two dimensions on thin films, that…
Polarization dynamics and domain structure evolution in ferroelectric Al$_{0.93}$B$_{0.07}$N are studied using piezoresponse force microscopy and spectroscopies in ambient and controlled atmosphere environments. The application of negative…
Sliding ferroelectricity is a phenomenon that arises from the insurgence of spontaneous electronic polarization perpendicular to the layers of two-dimensional (2D) systems upon the relative sliding of the atomic layer constituents. Because…
An emerging area in condensed matter physics is the use of multilayered heterostructures to enhance ferroelectricity in complex oxides. Here, we demonstrate that optically pumping carriers across the interface between thin films of a…
Ferroelectric materials underlie key optical technologies in optical communications, integrated optics and quantum computing. Yet, there is a lack of a consistent thermodynamic framework to predict the optical properties of ferroelectrics…
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…
The emerging interest in two-dimensional electron gases (2DEGs), formed at interfaces between two insulating oxide perovskites poses crucial fundamental question in view of future electronic devices. In the framework of density-functional…
We show that the peculiarities of the electron band structure strongly affect the spin-valve effect in heterostructures consisting of a superconductor (S) and two ferromagnetic layers F1 and F2. For the S/F1/F2 systems the energy shift…
We present a theoretical study on the band structures of the electron constrained to move along triply-periodic minimal surfaces. Three well known surfaces connected via Bonnet transformations, namely P-, D-, and G-surfaces, are considered.…