Related papers: Identification of High-Dielectric Constant Compoun…
Acting as a highly nonlinear response to the strong laser field, high harmonic generation (HHG) naturally contains the fingerprints of atomic and electronic properties of materials. Electronic properties of a solid such as band structure…
Electrides are a unique class of electron-rich materials where excess electrons are localized in interstitial lattice sites as anions, leading to a range of unique properties and applications. While hundreds of electrides have been…
In this study, we attempted to model vacancy ordered half Heusler compounds with 18 valence electron count (VHH) derived from 19 VEC compounds such as TiNiSb such that the compositions will be Ti0.75NiSb, Zr0.75NiSb and Hf0.75NiSb with…
Predicting a new Dirac semimetal (DSM), as well as other topological materials, is quite challenging, since the relationship between crystal structure, composing atoms and the band topology is complex and elusive. Here, we demonstrate an…
Heusler alloys were discovered in 1903, and materials with half-metallic characteristics have drawn more attention from researchers since the advances in semiconductor industry. Heusler alloys have found application as spin-filters, tunnel…
The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of competing and intertwining phases owning to the presence of strong…
Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…
Searching for high-performance thermoelectric (TE) materials in the paradigm of narrow-bandgap semiconductors has lasted for nearly 70 years and is obviously hampered by a bottleneck of research now. Here we report on the discovery of a few…
In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of…
Nanostructuring has spurred a revival in the field of direct thermoelectric energy conversion. Nanograined materials can now be synthesized with higher figures of merit (ZT) than the bulk counterparts. This leads to increased conversion…
Epitaxial bilayer silicon oxide is a transferable two-dimensional material predicted to be a wide band gap semiconductor, with potential applications for deep UV optoelectronics, or as a building block of van der Waals heterostructures. The…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
In scaling of transistor dimensions with low source-to-drain currents, 1D semiconductors with certain electronic properties are highly desired. We discover three new 1D materials, SbSeI, SbSI and SbSBr with high stability and novel…
Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high…
Low-temperature specific-heat study has been performed on the insulating giant dielectric constant material CaCu3Ti4O12 and two related compounds, Bi2/3Cu3Ti4O12 and La0.5Na0.5Cu3Ti4O12, from 0.6 to 10 K. From analyzing the specific heat…
Superdielectric behavior was observed in pastes made of high surface area alumina filled to the level of incipient wetness with water containing dissolved sodium chloride (table salt). In some cases the dielectric constants were greater…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
Sodium pentazolates NaN5 andNa2N5, new high energy density materials, are discovered during first principles crystal structure search for the compounds of varying amounts of elemental sodium and nitrogen. The pentazole anion N5- is…
Due to their versatile composition and customizable properties, A$_2$BC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent magnets, and spintronic devices. The discovery of…