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Recent observations of unusual ferroelectricity in thin films of HfO_2 and related materials have attracted broad interest to the materials and led to the emergence of a number of competing models for observed behaviors. Here we develop the…
We report two series of structures representing two types of $180^\circ$ ferroelectric domain walls in $\mathrm{HfO_2}$ and $\mathrm{ZrO_2}$. We model the domain structures with different width by density functional theory calculations. The…
Dielectric spectroscopy of a twist bend nematic phase of an achiral bent core liquid crystalline compound under DC bias is used to investigate its response to electric field. Two collective relaxation processes are revealed, these are…
How atoms acquire three-dimensional bulk character is one of the fundamental questions in materials science. Before addressing this question, how atomic layers become a bulk crystal might give a hint to the answer. While atomically thin…
Surface and ferroelectric properties of PbTiO$_3$ thin films are investigated using an interatomic potential approach with parameters computed from first-principles calculations. We show that a model developed for the bulk describes…
In thin film ferroelectric capacitor the chemical and electronic structure of the electrode/FE interface can play a crucial role in determining the kinetics of polarization switching. We investigate the electronic structure of a…
We experimentally demonstrate a simple graphene/ ferrolectric device, termed Ferrotronic (electronic effect from ferroelectric) device in which the band-structure of single-layer graphene is modified. The device architecture consists of…
Ferroelectric materials are characterized by a spontaneous polar distortion. The behavior of such distortions in the presence of free charge is the key to the physics of metallized ferroelectrics in particular, and of structurally-polar…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…
We present molecular dynamics simulations of a realistic model of an ultrathin film of BaTiO$_3$ sandwiched between short-circuited electrodes to determine and understand effects of film thickness, epitaxial strain and the nature of…
Nonlinear screening of electric depolarization fields, generated by a stripe domain structure in a ferroelectric grain of a polycrystalline material, is studied within a semiconductor model of ferroelectrics. It is shown that the maximum…
Van der Waals (vdW) heterostructures have opened new opportunities to develop atomically thin (opto)electronic devices with a wide range of functionalities. The recent focus on manipulating the interlayer twist angle has led to the…
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…
Polarization switching mechanisms in ferroelectric materials are fundamentally linked to local domain structure and presence of the structural defects, which both can act as nucleation and pinning centers and create local electrostatic and…
In this report we present an investigation of the optical properties and band structure calculations for the photonic structures based on the functional materials- ferroelectrics. A theoretical approach to the optical properties of the 2D…
We consider the details of the near-surface electronic band structure of a prototypical ferromagnet, Fe(001). Using high resolution angle-resolved photoemission spectroscopy we demonstrate openings of the spin-orbit induced electronic band…
Electrostatic gating is pervasive in materials science, yet its effects on the electronic band structure of materials has never been revealed directly by angle-resolved photoemission spectroscopy (ARPES), the technique of choice to…
The bulk photovoltaic effect exhibited by the non-centrosymmetric system gains research interest due to the observed large open-circuit voltage. The ferroelectric systems exhibiting anomalous photovoltaic effect are mostly crystallized with…
Interfacial ferroelectricity emerges in heterostructures consisting of nonpolar van der Waals (vdW) layers, greatly expanding the scope of two dimensional ferroelectrics. In particular, the unconventional moire ferroelectricity observed in…
We consider a typical heterostructure domain patterned ferroelectric film/ultra thin dielectric layer/ semiconductor, where the semiconductor can be an electrolyte, paraelectric or multi layered graphene. Unexpectedly we have found that the…