Related papers: High-throughput screening of charge-order-induced …
In this work, we have proposed a data-driven screening framework combining the interpretable machine learning with high-throughput calculations to identify a series of metal oxides that exhibit both high-temperature tolerance and high power…
Traditional studies that combine spintronics and superconductivity have mainly focused on the injection of spin-polarized quasiparticles into superconducting materials. However, a complete synergy between superconducting and magnetic orders…
We consider a multiferroic chain with a linear magnetoelectric coupling induced by the electrostatic screening at the ferroelectric/ferromagnet interface. We study theoretically the dynamic ferroelectric and magnetic response to external…
An outstanding challenge in materials science and physics is the harnessing of light for switching charge order in e.g., ferroelectrics. Here we propose a mechanism through which electrons in ferroelectric bilayers excited with light cause…
Ferroelectric materials can switch their polarization in response to an applied electric field. In this work, ferroelectricity at the single molecule level is proposed and investigated using density functional theory (DFT) calculations.…
Observation of ferroelectricity among non-d0 systems, which was believed for a long time an unrealistic concept, led to various proposals for the mechanisms to explain the same (i.e. magnetically induced ferroelectricity) during last…
A detailed investigation of the out-of-plane electrical properties of charge-ordered alpha-(BEDT-TTF)2I3 provides clear evidence for ferroelectricity. Similar to multiferroic alpha-(BEDT-TTF)2Cu[N(CN)2]Cl, the polar order in this material…
Four-dimensional scanning transmission electron microscopy (4D-STEM) provides rich, atomic-scale insights into materials structures. However, extracting specific physical properties - such as polarization directions essential for…
Ferroelectrets are piezoelectrically-active polymer foams that can convert externally applied loads into electric charge. Existing processing routes used to create pores of the desired geometry and degree of alignment appropriate for…
Molecular ferroelectrics have captured immense attention due to their superiority over inorganic oxide ferroelectrics, such as environmentally friendly, low-cost, flexible, foldable. However, the mechanisms of ferroelectric switching and…
A material that reveals two or more ferroelectric properties at the same time is called multiferroic materials. The most commonly multiferroic materials shows ferroelectricity and ferromagnetism property within a single phase. Accordingly…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
Strong coupling between electrical and mechanical phenomena and the presence of switchable polarization have enabled applications of ferroelectric materials for nonvolatile memories (FeRAM), data storage, and ferroelectric lithography.…
Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput…
Interfaces can differ from their parent compounds in terms of charge, spin, and orbital orders and are fertile ground for emergent phenomena, strongly correlated physics, and device applications. Here, we discover that ferroelectric order…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
The electron's charge and spin degrees of freedom are at the core of modern electronic devices. With the in-depth investigation of two-dimensional materials, another degree of freedom, valley, has also attracted tremendous research…
The search for new materials for energy-efficient electronic devices has gained unprecedented importance. Among the various classes of magnetic materials driving this search are antiferromagnets, magnetoelectrics, and systems with…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. Here, through the analysis of a high-throughput database of…