Related papers: Accessible Chemical Space for Metal Nitride Perovs…
Nitride perovskites are an emerging class of materials that have been predicted to display a range of interesting physics and functional properties, but they are under-explored due to the difficulty of synthesizing oxygen-free nitrides.…
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space,…
Next generation telecommunication technologies would benefit from strong piezoelectric and ferroelectric response in materials that are compatible with nitride radio-frequency electronic devices. Ferroelectric oxides with perovskite…
Perovskite-type ternary nitrides with predicted exciting ferroelectricity and many other outstanding properties hold great promise to be an emerging class of advanced ferroelectrics for manufacturing diverse technologically important…
Nitride perovskites $AB$N$_3$ are an emerging and highly under-explored class of materials that are of interest due to their intriguing calculated ferroelectric, optoelectronic, and other functional properties. Incorporating novel $A$-site…
We analyze both experimentally (where possible) and theoretically from first-principles the dielectric tensor components and crystal structure of five classes of Pbnm perovskites. All of these materials are believed to be stable on silicon…
Nitride perovskites are an emerging class of materials predicted to exhibit diverse functional properties, yet remain underexplored due to synthesis challenges of oxygen-free nitrides. Recently, LaMoN$_3$ has been reported as an oxygen-free…
Nitride perovskites are supposed to exhibit excellent properties as oxide analogues and may even have better performance in specific fields for their more covalent characters. However, till now, very limited nitride perovskites have been…
Using first-principles calculations we examine the crystal structures and phase transitions of nitride perovskite LaWN$_3$. Lattice dynamics calculations indicate that the ground-state structure belongs to space group $R3c$. Two competitive…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
The alloy strategy through A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one of the important candidates for lead-free and stable photovoltaic absorber, the…
Materials with low work functions are critical for an array of applications requiring the facile removal or efficient transport of electrons through a device. Perovskite oxides are a promising class of materials for finding low work…
The reliability with Machine Learning (ML) techniques in novel materials discovery often depend on the quality of the dataset, in addition to the relevant features used in describing the material. In this regard, the current study presents…
We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic…
Perovskite oxides have been extensively studied for their wide range of compositions and structures, as well as their valuable properties for various applications. Expanding from single perovskite ABO$_3$ to double perovskite…
Four anti-perovskite-type compounds, ZnNNi3, ZnCNi3, SnNCo3, and SnCCo3, are synthesised through reactions between ingredient metal oxides and organic compound melamine (C3H6N6). ZnNNi3 and ZnCNi3 are selectively synthesised by choosing…
The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…
Chalcogenide perovskites, particularly II-IV ABS3 compounds, are a promising class of materials for optoelectronic applications. However, these materials frequently exhibit instability in two respects: 1) a preference for structures…
Compounds with distorted perovskite structure of the 4-f and 3-d transition metals with the common formula LnTO3 (where Ln is rare-earth element, T is an element from the Fe group) are the most multifold binary oxides of these two groups…
Perovskite oxides ($AB$O$_3$) have long been central to the advancement of modern condensed matter physics, owing to their rich and tunable electronic and magnetic properties. The quest to understand their various entangled phases has…