相关论文: Half-Heusler semiconductors as piezoelectrics

Materials design based on first-principles electronic calculations has proven a fruitful strategy to identify new thermoelectric materials with a favorable figure of merit. Recent electronic structure calculations predict that in…

Apparently, all partial differential equations that describe physical phenomena in space-time can be cast into a universal quasilinear, first-order form. In this paper, we do two things. First, we describe some broad features of systems of…

Superconducting materials find applications in a rapidly growing number of technological areas, and searching for novel superconductors continues to be a major scientific task. However, the steady increase in the complexity of candidate…

The quest for topological superconductors triggers revived interests in resolving non-s-wave pairing channels mediated by phonons. While density functional theory and density functional perturbtaion theory have established a powerful…

The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…

In the first of two articles, we present here a novel mesoscopic micromagnetic approach for simulating materials composed of ferromagnetic and antiferromagnetic phases. Starting with the atomistic modeling of quasi one-dimensional systems,…

Organic--inorganic hybrid perovskites with giant piezoelectric responses, exemplified by TMCM-CdCl$_3$, represent a promising platform for flexible and environmentally friendly electromechanical materials. However, the microscopic origin of…

This paper presents a detailed investigation of FeCr-based quaternary Heusler alloys. By using ultrasoft pseudopotential, electronic and magnetic properties of the compounds are studied within the framework of Density Functional Theory…

Half-metallic ferromagnetic (HMF) materials show high spin polarization and are therefore interesting to researchers due to their possible applications in spintronic devices. In these materials, while one spin sub band has a finite density…

We propose the metallic and weakly dispersive surface states of half-Heusler semimetals as a possible domain for the onset of unconventional surface superconductivity ahead of the bulk transition. Using density functional theory (DFT)…

There are few known semiconductors exhibiting both strong optical response and large dielectric polarizability. Inorganic materials with large dielectric polarizability tend to be wide-band gap complex oxides. Semiconductors with strong…

Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we…

Understanding energy transport in semiconductors is critical for design of electronic and optoelectronic devices. Semiconductor material properties such as charge carrier mobility or diffusion length are commonly measured in bulk crystals…

A series of oxytetrahalides WO$X_4$ ($X$: a halogen element) that form quasi-one-dimensional chains is investigated using first-principles calculations. The crystal structures, electronic structures, as well as ferroelectric and…

Half-metallic Heusler alloys are among the most promising materials for future applications in spintronic devices. Although most Heusler alloys are ferromagnets, ferrimagnetic or antiferromagnetic (also called fully-compensated…

Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…

Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…

The comprehensive search for multifunctional materials has resulted in the discovery of semiconductors and oxides showing ferromagnetic features persisting to room temperature. In this tutorial review the methods of synthesis of these…

As the Si-based transistors scale down to atomic dimensions, the basic principle of current electronics, which heavily relies on the tunable charge degree of freedom, faces increasing challenges to meet the future requirements of speed,…

In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…