相关论文: Half-Heusler semiconductors as piezoelectrics
Multiferroics, materials where spontaneous long-range magnetic and dipolar orders coexist, represent an attractive class of compounds, which combine rich and fascinating fundamental physics with a technologically appealing potential for…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
Halide double perovskites are an emerging class of semiconductors with tremendous chemical and electronic diversity. While their bandstructure features can be understood from frontier-orbital models, chemical intuition for optical…
Half-Heusler (HH) compounds have shown high Figure of merits up to 1.5. The key to these high thermoelectric efficiencies is an intrinsic phase separation, which occurs in multicomponent Half-Heusler compounds and leads to an significantly…
From lithium-ion batteries to high-temperature superconductors, oxide materials have been widely used in electronic devices. However, demands of future technologies require materials beyond oxides, as anion chemistries distinct from oxygen…
The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface…
The ability to design passive structures that perform different operations on different electromagnetic fields is key to many technologies, from beam-steering to optical computing. While many techniques have been developed to optimise…
Remarkable exploitation of valence and lattice mismatch in epitaxial ferroelectric heterostructures generates physical effects not classically expected for perovskite oxides, such as 2D electron gas and polar skyrmions. However the…
Due to the vast compositional space of multi-principal element alloys (MPEAs), the rational design of MPEAs for optimized microstructures is difficult. Therefore, a high-throughput first-principles study of Mo-V-Nb-Ti-Zr, a refractory MPEA,…
To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice…
Materials that combine magnetic and ferroelectric properties have generated increasing interest over the last few years, due to both their diverse properties and their potential utility in new types of magnetoelectric device applications.…
High lattice thermal conductivity in half-Heusler alloys has been the major bottleneck in thermoelectric applications. Disordered half-Heusler alloys could be a plausible alternative to this predicament. In this paper, utilizing…
The knowledge of Half-Heusler compounds have attracted much attention as materials for thermoelectric applications. In this work, we investigate, using first-principles calculations, the electronic, vibrational, and defect properties of…
After more than a hundred years of development, ferroelectric materials have demonstrated their strong potential to people, and more and more ferroelectric materials are being used in the research of ferroelectric transistors (FeFETs). As a…
Intermetallic semiconductors with the cubic Half-Heusler structure (XYZ) have excellent thermoelectric properties. This has been attributed to the high degeneracy of the carrier pockets in the band structure, but large differences are found…
Half-Heusler(HH) alloys have shown promising thermoelectric properties in the medium and high temperature range. To harness these material properties for thermoelectric applications, it is important to realize electrical contacts with low…
Physical properties of materials are seldom studied in the context of packing problems. In this work we study the behavior of semifluids: materials with particular characteristics, that share properties both with solids and with fluids. We…
Superconductors have the potential to revolutionize technology due to their ability to have zero electrical resistance. However, superconductor materials require either low temperatures or high pressures to function in a superconductive…
Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances,…
Intermetallic Heusler alloys are amongst the most attractive half-metallic systems due to the high Curie temperatures and the structural similarity to the binary semiconductors. In this review we present an overview of the basic electronic…