相关论文: High-throughput first principles search for new fe…
Ferroelectric materials have remained one of the foci of condensed matter physics and materials science for over 50 years. In the last 20 years, the development of voltage-modulated scanning probe microscopy techniques, exemplified by…
Emerging ferroic materials may pave a new way to next-generation nanoelectronic and spintronic devices due to their interesting physical properties. Here, we systematically review unconventional ferroelectric systems, from Hf-based and…
Thermoelectric materials can achieve direct energy conversion between electricity and heat, thus can be applied to waste heat harvesting and solid-state cooling. The discovery of new thermoelectric materials is mainly based on experiments…
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…
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work, we introduce a distinct computational high-throughput…
Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in…
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…
We perform the first high-throughput search and evaluation of materials that can serve as excellent low-mass dark matter detectors. Using properties of close to one thousand materials from the Materials Project database, we project the…
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…
Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Novel pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh…
Hybrid or organic plastic crystals have the potential as lead-free alternatives to conventional inorganic ferroelectrics. These materials are gaining attention for their multiaxial ferroelectricity, above-room-temperature Curie…
In this work we conduct a numerical search of non-trivial mechanisms, leading to new tendencies towards long-range ferromagnetic ordering in two-dimensional materials. For this purpose we employ an original variant of pairwise infinitesimal…
The presence of a switchable spontaneous electric polarization makes ferroelectrics ideal candidates for the use in many applications such as memory and sensors devices. Since known ferroelectrics are rather limited, finding new…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
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)…
With the advent of increasingly elaborate experimental techniques in physics, chemistry and materials sciences, measured data are becoming bigger and more complex. The observables are typically a function of several stimuli resulting in…
Antiferroelectrics attract broad attention due to their unusual physical characteristics, chief among which is the double-hysteresis loop that separates their antipolar ground state from the voltage-induced polar phase, which is promising…
In this work, we have proposed a data-driven screening framework combining the interpretable machine learning with high-throughput calculations to identify a series of metal oxides that exhibit both high-temperature tolerance and high power…
Conventional metals, insulators, and semimetals are constrained by fundamental limitations in terms of their thermoelectric performance. Topological materials offer certain features that allow them to circumvent these constraints, and…
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…