Related papers: Identification of High-Dielectric Constant Compoun…
We develop a high-throughput computational scheme based on cluster multipole theory to identify new functional antiferromagnets. This approach is applied to 228 magnetic compounds listed in the AtomWork-Adv database, known for their…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Pressure alters the physical, chemical and electronic properties of matter. The development of the diamond anvil cell (DAC) enables tabletop experiments to investigate a diverse landscape of high-pressure phenomena ranging from the…
Materials with high dielectric constant are in great demand for the miniaturization of electronic devices. More specifically, high dielectric constant polymer-ceramic composites are useful for embedded capacitor applications. A composite…
Inspired by the unique properties of graphene, the focus in the literature is now on investigations of various two-dimensional (2D) materials with the aim to explore their properties for future applications. The group IV analogues of…
Data-driven artificial intelligence (AI) approaches are fundamentally transforming the discovery of new materials. Despite the unprecedented availability of materials data in the scientific literature, much of this information remains…
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…
The discovery of novel materials for thermoelectric energy conversion has potential to be accelerated by data-driven screening combined with high-throughput calculations. One way to increase the efficacy of successfully choosing a candidate…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…
The dielectric properties of noncrystalline hafnium silicon oxynitride (HfSiON) films with a variety of atomic compositions were investigated. The films were deposited by reactive sputtering of Hf and Si in an O, N, and Ar mixture ambient.…
Compared to traditional superhard materials with high electron density and strong covalent bonds, alloy materials mainly composed of metallic bonding structures typically have great toughness and lower hardness. Breaking through the limits…
The development of semiconductor electronics is shortly reviewed, beginning with the development of germanium devices (band gap $E_g=0.66$ eV) after world war II. Quickly a tendency to alternative materials with wider band gap became…
High-entropy ceramics (HECs) are solid solutions of inorganic compounds with one or more Wyckoff sites shared by equal or near-equal atomic ratios of multi-principal elements. Material design and property tailoring possibilities emerge from…
We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…
A data mining study of electronic Kohn-Sham band structures was performed to identify Dirac materials within the Organic Materials Database (OMDB). Out of that, the 3-dimensional organic crystal…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…
Heterogeneous materials consisting of different phases are ideally suited to achieve a broad spectrum of desirable bulk physical properties by combining the best features of the constituents through the strategic spatial arrangement of the…
Photostriction is a phenomenon that can potentially improve the precision of light-driven actuation, the sensitivity of photodetection, and the efficiency of optical energy harvesting. However, known materials with significant…
Na-ion solid-state electrolytes (Na-SSE) exhibit high potential for electrical energy storage owing to their high energy densities and low manufacturing cost. However, their mechanical properties critical to maintain structural stability at…