Related papers: Energy conversion processes with perovskite-type m…
Solid-state cooling presents an energy-efficient and environmentally friendly alternative to traditional refrigeration technologies that rely on thermodynamic cycles involving greenhouse gases. However, conventional caloric effects face…
The multi-quantum well (MQW) organic-inorganic perovskite offer an approach of tuning the exciton binding energy based on the well-barrier dielectric mismatch effect, which called the image charge effect. The exfoliation from MQW…
A combination of density functional and dynamical mean field theory calculations are used to show that the remarkable metal-insulator transition in the rare earth nickelate perovskites arise from a site-selective Mott phase, in which the…
Lead-free chalcogenide perovskites are emerging as game-changers in the race for sustainable, high-performance photovoltaics. These materials offer a perfect trifecta: non-toxic elemental composition, exceptional phase stability, and…
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…
Among emerging energy materials, halide and chalcogenide perovskites have garnered significant attention over the last decade owing to the abundance of their constituent species, low manufacturing costs, and their highly tunable…
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 confluence of state-of-the-art electronic-structure computations and modern synthetic materials growth techniques is proving indispensable in the search for and discovery of new functionalities in oxide thin films and heterostructures.…
Perovskite material such as BCZT (Ba$_{0.875}$Ca$_{0.125}$(Zr$_{0.125}$Ti$_{0.875}$)O$_{3}$) is well known for its high value of piezoceramic properties and Curie temperature which has potential applications in sensors, actuators,…
Hybrid organic/inorganic perovskites have emerged as efficient semiconductor materials for applications in photovoltaic solar cells with conversion efficiency above 20 \%. Recent experiments have synthesized ultra-thin two-dimensional (2D)…
We demonstrated crystal structures, magnetic, optical, and photocatalytic properties of the B-site substituted double perovskite Ba$_{2}$Pr(Bi$_{1-x}$Sb$_{x}$)O$_{6}$ ($x$=0, 0.1, 0.2, 0.5 and 1.0) synthesized by the citrate pyrolysis…
Binary ferroelectric nitrides are promising materials for information technologies and power electronics. However, polarization switching in these materials is highly unusual. From the structural perspective, polarization reversal is…
Partial complementary energy densities are introduced through partial Legendre transforms from the strain energy density of linear elasticity. They have mixed components of the strain and stress tensors. Mixed variational principles based…
It has been long known that numerous halide and oxide perovskites can have non-ideal octahedra, showing tilting, rotation, and metal atom displacements. It has also been known that compounds that have at low temperatures a single structural…
The evolution of both information and energy technology is intimately connected to complex condensed matter systems, the properties of which are determined by electronic and chemical interactions and processes on a broad range of length and…
Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally…
Oxide perovskite materials of type ABO3 have a wide range of technological applications, such as catalysts in solid oxide fuel cells and as light-absorbing materials in solar photovoltaics. These materials often exhibit differential…
First principles electronic structure calculations have been carried out on ordered double perovskites Sr_2B'B"O_6 (for B' = Cr or Fe and B" 4d and 5d transition metal elements) with increasing number of valence electrons at the B-sites,…
Halide perovskites are currently under intense investigation due to their potential applications in optoelectronics and solar cells. Among them several crystallize in low symmetry lattice structures like trigonal, hexagonal, orthorhombic…
Catalysis is indispensable to chemical processes and relevant to many aspects of modern life. Owing to the intriguing electronic structures and good ionic properties, multivalent transition metal oxides have attracted attention as key…