相关论文: Identification of High-Dielectric Constant Compoun…
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both…
Dielectrics are crucial for technologies like flash memory, CPUs, photovoltaics, and capacitors, but public data on these materials are scarce, restricting research and development. Existing machine learning models have focused on…
The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
The search for new materials with extremely high ("colossal") dielectric constants, required for future electronics, is one of the most active fields of modern materials science. However, the applicability of the colossal-epsilon'…
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric and dielectric properties of inorganic materials by…
Materials with high-dielectric constant easily polarize under external electric fields, allowing them to perform essential functions in many modern electronic devices. Their practical utility is determined by two conflicting properties:…
High-k dielectric materials are important as gate oxides in microelectronics and as potential dielectrics for capacitors. In order to enable computational discovery of novel high-k dielectric materials, we propose a fitness model (energy…
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)…
The dielectric response of materials underpins electronics and photonics. Established semiconductor materials have a narrow range of dielectric susceptibility, with low-frequency values on the order of 10. Strong and variable dielectric…
Anisotropy in crystals plays a pivotal role in many technological applications. For example, anisotropic electronic and thermal transport are thought to be beneficial for thermoelectric applications, while anisotropic mechanical properties…
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…
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…
Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials discovery. Here we show that a crystal diffusion variational autoencoder (CDVAE) is capable of…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
Experimental evidence is provided that colossal dielectric constants, epsilon >= 1000, sometimes reported to exist in a broad temperature range, can often be explained by Maxwell-Wagner type contributions of depletion layers at the…
Artificial Intelligence (AI) in materials science is driving significant advancements in the discovery of advanced materials for energy applications. The recent GNoME protocol identifies over 380,000 novel stable crystals. From this, we…
Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles…
Thermoelectric (TE) materials are among very few sustainable yet feasible energy solutions of present time. This huge promise of energy harvesting is contingent on identifying/designing materials having higher efficiency than presently…