相关论文: Discovering Ferroelectric Plastic (Ionic) Crystals…
Two-dimensional materials have been gaining great attention as they displayed a broad series of electronic properties that ranging from superconductivity to topology. Among them, those which possess magnetism are most desirable, enabling us…
Two-dimensional (2D) ferroelectrics, which is rare in nature, enable high-density non-volatile memory with low energy consumption. Here, we propose a theory of bilayer stacking ferroelectricity (BSF), in which, two stacked layers of the…
Heterostructured material systems devoid of ferroic components are presumed not to display ordering associated with ferroelectricity. In heterostructures composed of transition metal oxides, however, the disruption introduced by an…
Data-driven methods, in particular machine learning, can help to speed up the discovery of new materials by finding hidden patterns in existing data and using them to identify promising candidate materials. In the case of superconductors,…
Two-dimensional (2D) ferromagnetic materials are considered as promising candidates for the future generations of spintronic devices. Yet, 2D materials with intrinsic ferromagnetism are scarce. High-throughput first-principles simulations…
Hafnia-based ferroelectrics have become a valuable class of electronic functional materials at the nanoscale, showing great potential for next-generation memory and logic devices. However, more robust ferroelectric properties and better…
An accurate estimate of the ferroelectric polarization in ferroelectric-dielectric stacks is important from a materials science perspective, and it is also crucial for the development of ferroelectric based electron devices. This paper…
In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT)…
Dielectric capacitors hold a tremendous advantage for energy storage due to their fast charge/discharge times and stability in comparison to batteries and supercapacitors. A key limitation to today's dielectric capacitors, however, is the…
Single crystal synthesis, structure, electric polarization and heat capacity measurements on hexagonal InMnO3 show that this small R ion in the RMnO3 series is ferroelectric (space group P63cm). Structural analysis of this system reveals a…
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
Ferroelectric materials with switchable spontaneous polarization underpin non-volatile memories, transistors, sensors, and emerging neuromorphic chips. Their performance and stability are governed by polarization dynamics and domain…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
The demand for renewable and environmentally friendly energy source has attracted extensive research on high performance catalysts. Ferroelectrics which are a class of materials with a switchable polarization are the unique and promising…
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many…
Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-throughput exploration of the crystal energy landscape of…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly successful realisation of this paradigm is the example of hybrid improper ferroelectricity…
Recent experiments have reported that ferroelectric nanoparticles have drastic effects on nematic liquid crystals--increasing the isotropic-nematic transition temperature by about 5 K, and greatly increasing the sensitivity to applied…
In this paper, we present the results of a large-scale, high-throughput computational search for electrides among all known inorganic materials. Analyzing a database of density functional theory results on more than 60,000 compounds, we…