相关论文: High-throughput first principles search for new fe…

Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly…

Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing…

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…

The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the…

In the realm of modern materials science and advanced electronics, ferroelectric materials have emerged as a subject of great intrigue and significance, chiefly due to their remarkable property of reversible spontaneous polarization. This…

The key physical property of multiferroic materials is the existence of a coupling between magnetism and polarization, i.e. magnetoelectricity. The origin and manifestations of magnetoelectricity can be very different in the available…

We review the class of materials known as polar metals, in which polarity and metallicity coexist in the same phase. While the notion of polar metals was first invoked more than 50 years ago, their practical realization has proved…

In order to understand the physical hysteresis loops clearly, we constructed a novel model, which is combined with the electric field, the temperature, and the stress as one synthetically parameter. This model revealed the shape of…

The discovery of ferroelectricity in HfO$_2$-based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density non-volatile memories. The functional performances…

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.…

Within the broad class of multiferroics (compounds showing a coexistence of magnetism and ferroelectricity), we focus on the subclass of "improper electronic ferroelectrics", i.e. correlated materials where electronic degrees of freedom…

With the recent experimental verification that ferroelectric lattice distortions survive in the metallic phase of some materials, there is a desire to create devices that are both switchable and take advantage of the novel functionalities…

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…

One of the central challenges in materials science is the design of functional and multifunctional materials, in which large responses are produced by applied fields and stresses. A rapidly developing paradigm for the rational design of…

Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…

Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…

Even though superconductivity has been studied intensively for more than a century, the vast majority of superconductivity research today is carried out in nearly the same manner as decades ago. That is, each study tends to focus on only a…

Finding new two-dimensional (2D) materials with novel quantum properties is highly desirable for technological innovations. In this work, we studied a series of metal-organic frameworks (MOFs) with different metal cores and discovered…

Motivated by the potential applications of their intrinsic cross-coupling properties, the interest in multiferroic materials has constantly increased recently, leading to significant experimental and theoretical advancements. From the…

A main goal of data-driven materials research is to find optimal low-dimensional descriptors, allowing us to predict a physical property, and to interpret them in a human-understandable way. In this work, we advance methods to identify…