相关论文: Half-Heusler semiconductors as piezoelectrics

Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…

First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…

Half-Heusler compounds have emerged as promising thermoelectric materials that offer huge compositional space to tune their thermoelectric performance. A class of stable half Heusler compounds formed from elements of three specific groups…

In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…

Half-Heusler (HH) phases have garnered much attention as thermally stable and non-toxic thermoelectric materials for power conversion. The most studied alloys to date utilize Hf, Zr, and Ti as the base components. These alloys can achieve a…

Half-Heusler alloys such as the (Zr,Hf)NiSn intermetallic compounds are important thermoelectric materials for converting waste heat into electricity. Reduced electrical resistivity at the hot interface between the half-Heusler material and…

Heusler alloys have been intensively studied due to the wide variety of properties that they exhibit. One of these properties is of particular interest for technological applications, i.e. the fact that some Heusler alloys are…

We employ ab-initio electronic structure calculations to search for spin gapless semiconductors, a recently identified new class of materials, among the inverse Heusler compounds. The occurrence of this property is not accompanied by a…

A review of theoretical and experimental studies of the electronic structure, electronic and magnetic properties of various systems of Heusler alloys in the states of a half-metallic ferromagnet, a spin gapless semiconductor, and a…

Half-Heusler compounds (space group Fm3m) has garnered increasing attention in recent years in the thermoelectric community. Three decades ago, refractory RNiSn half-Heusler compounds (R represents refractory metals such as Hf, Zr, Ti) were…

The review treats Heusler alloys that display distinctive functional properties, including shape-memory behavior and magnetocaloric effects. Particular emphasis is placed on Heusler systems in which half-metallic ferromagnetism and…

We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start…

Achieving low thermal conductivity and good electrical properties is a crucial condition for thermal energy harvesting materials. Nanostructuring offers a very powerful tool to address both requirements: in nanostructured materials,…

Heusler compounds, in both cubic and hexagonal polymorphs, exhibit a remarkable range of electronic, magnetic, elastic, and topological properties, rivaling that of the transition metal oxides. To date, research on these quantum materials…

Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…

Low-dimensional metal halide perovskites provide exciting opportunities to fabricate new semiconductor materials. Semiconductor technology relies on electronic heterojunctions, and cost-efficient and flexible approaches to realize…

Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…

Design of novel artificial materials based on ferroelectric perovskites relies on the basic principles of electrostatic coupling and in-plane lattice matching. These rules state that the out-of-plane component of the electric displacement…

We describe the first-principles design and subsequent synthesis of a new material with the specific functionalities required for a solid-state-based search for the permanent electric dipole moment of the electron. We show computationally…

Metallic conductors that are optically transparent represent a rare breed of generally contraindicated physical properties that are nevertheless critically needed for application where both functionalities are crucial. Such rare materials…