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Material surfaces encompass structural and chemical discontinuities that often lead to the loss of the property of interest in the so-called dead layers. It is notably problematic in nanoscale oxide electronics, where the integration of…
The presence of a switchable spontaneous electric polarization makes ferroelectrics ideal candidates for the use in many applications such as memory and sensors devices. Since known ferroelectrics are rather limited, finding new…
The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…
Lead zirconate (PbZrO$_3$) is considered the prototypical antiferroelectric material with an antipolar ground state. Yet, several experimental and theoretical works hint at a partially polar behaviour in this compound, indicating that the…
Antiferroelectrics attract broad attention due to their unusual physical characteristics, chief among which is the double-hysteresis loop that separates their antipolar ground state from the voltage-induced polar phase, which is promising…
Electronic ferroelectricity from charge ordering (CO) is currently a significant issue that has been extensively investigated in the charge/spin frustrated LuFe2O4 system. Chemical substitution and structural layer intercalation have been…
First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…
Magnetoelectric coupling is crucial for uncovering fundamental phenomena and advancing technologies in high-density data storage and energy-efficient devices. The emergence of altermagnets, which unify the advantages of ferromagnets and…
Multiferroic BiFeO$_3$ (BFO) possesses a rich phase diagram that allows strain tuning of its properties in thin-film form. In particular, at large compressive strain, a supertetragonal (T) phase with giant polarization is stabilized over…
The combination of antiferroelectricity (AFE) and ferromagnetism (FM) in one structure would allow the development of new type of multiferroic candidates, which be applicable not only in magnetoelectric memories but also in novel energy…
The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…
We study the electrical behavior of multiferroic BiFeO$_3$ by means of first-principles calculations. We do so by constraining a specific component of the electric displacement field along a variety of structural paths, and by monitoring…
Multiferroic oxides, such as BiFeO3, have garnered significant attention due to their coupled ferroelectric, magnetic, and elastic properties, offering exciting opportunities for multifunctional device applications. Controlling phase…
Dielectrics are crucial for technologies like flash memory, CPUs, photovoltaics, and capacitors, but public data on these materials are scarce, restricting research and development. Existing machine learning models have focused on…
Multiferroic materials have attracted great interests but are rare in nature. In many transitional metal oxides, charge ordering and magnetic ordering coexist, so that a method of engineering charge-ordered materials into ferroelectric…
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…
The nanoelectronic applications of current ferroelectrics have been greatly impeded by their incompatibility with silicon. In this paper we propose a way to induce ferroelectricity in silicon dioxide (SiO2), which is still the most widely…
Dielectric capacitors are critical components in electronics and energy storage devices. The polymer based dielectric capacitors have advantages of flexibility, fast charge and discharge, low loss, and graceful failure. Elevating the use of…
Although several multiferroic materials/heterostructures have been extensively studied, finding strong magnetoelectric couplings for the electric field control of the magnetization remains challenging. Here, a novel interfacial…
Ferroelectric domain walls are a rich source of emergent electronic properties and unusual polar order. Recent studies showed that the configuration of ferroelectric walls can go well beyond the conventional Ising-type structure. N\'eel-,…