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Using first-principles calculations, we estimated the impact of large applied electric E fields on the structural, dielectric, and ferroelectric properties of typical ferroelectrics. At large fields, the structural parameters change…
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…
Under a sufficiently high applied electric field, a non-polar antiferroelectric material, such as \ce{PbZrO3}, can undergo a rapid transformation to a polar ferroelectric phase. While this behavior is promising for energy storage and…
We present a first-principles study of 180-degree ferroelectric domain walls in tetragonal barium titanate. The theory is based on an effective Hamiltonian that has previously been determined from first-principles ultrasoft-pseudopotential…
The elastic response of BaTiO$_3$ single crystals during electric field cycling at room temperature has been studied using in-situ Resonant Ultrasound Spectroscopy (RUS), which allows monitoring of both the elastic and anelastic changes…
Composites of ferroelectric and paraelectric perovskites have attracted a lot of attention due to their application potential in energy storage as well as novel computing and memory devices. So far the main focus of research has been on…
Ferroelectric and multiferroic materials form an important class of functional materials. Over the last twenty years, first-principles-based effective Hamiltonian approaches have been successfully developed to simulate these materials. In…
Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…
Optical excitation perturbs the balance of phenomena selecting the tilt orientation of domain walls within ferroelectric thin films. The high carrier density induced in a low-strain BaTiO3 thin film by an above-bandgap ultrafast optical…
PbTiO$_3$ is a simple but very important ferroelectric oxide that has been extensively studied and widely used in various technological applications. However, most previous studies and applications were based on the bulk material or the…
Employing electron spin instead of charge to develop spintronic devices holds the merits of low-power consumption in information technologies. Meanwhile, the demand for increasing speed in spintronics beyond current CMOS technology has…
Single-crystalline ferroelectric (FE) perovskites show a large electrocaloric effect at electric field-induced phase transitions, promising for solid-state cooling technologies. However, paraelectric-FE transition temperatures are often too…
We demonstrate that switching of ferroelectric thin-films sandwiched between metallic electrodes can be controlled by laser-assisted heating, reminiscent of heat-assisted magnetic recording. We employ electrical switching cycles that…
Ferroelectricity, especially in hafnia-based thin films at nanosizes, has been rejuvenated in the fields of low-power, nonvolatile and Si-compatible modern memory and logic applications. Despite tremendous efforts to explore the formation…
Ferroelectrics display spontaneous and switchable electrical polarization. Until recently, ferroelectricity was believed to disappear at the nanoscale; now, nano-ferroelectrics are being considered in numerous applications. This renewed…
Interfacial ferroelectricity offers a promising platform for ultrafast, low-power memory devices. While previous studies have demonstrated the importance of domain wall in polarization switching, the coexistence of various domain wall types…
Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect…
Ferroelectric BiFeO3 thin films and artificial superlattices of (BiFeO3)m(SrTiO3)m (m~ 1 to 10 unit cells) were fabricated on (001)-oriented SrTiO3 substrates by pulsed laser ablation. The variation of leakage current and macroscopic…
For decades it has been a well-known fact that among the few ferroelectric compounds in the perovskite family namely BaTiO3, KNbO3, PbTiO3 Na1/2Bi1/2TiO3 the dielectric and piezoelectric properties of BaTiO3 is considerably higher than the…
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…