相关论文: Energy conversion processes with perovskite-type m…
Recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, so called MXenes, has brought new opportunity to materials science and technology. This review highlights the…
We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of fourteen compounds has been selected, including 3$d$ (SrTiO$_3$,…
The combinatorial approach to all oxide material and device research is based on the synthesis of hundreds of related materials in a single experiment. This approach requires the development of new tools to rapidly characterize these…
The advent of nanotechnology has hurtled the discovery and development of nanostructured materials with stellar chemical and physical functionalities in a bid to address issues in energy, environment, telecommunications and healthcare. In…
Efforts to extract information on magnitude and density dependence of the nuclear symmetry energy are discussed. The utilized data include those on mass dependence of the excitation energies to the isobaric analog states of ground states,…
It has been shown that oxide ceramics containing multiple transition and/or rare-earth elements in equimolar ratios have a strong tendency to crystallize in simple single phase structures, stabilized by the high configurational entropy. In…
The increased computational and experimental interest in perovskite systems comprising novel phases and reduced dimensionality has greatly expanded the search space for this class of materials. In similar fields, unified frameworks exist…
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…
Ten years have passed since the description of the perovskite to post-perovskite transition in MgSiO3 and its' impact on the mineralogy and rheology of the D" region at the base of the Earth's mantle. Much work has explored the mechanisms…
Halide perovskites are widely used as components of electronic and optoelectronic devices such as solar cells, light-emitting diodes (LEDs), optically pumped lasers, field-effect transistors, photodetectors, and $\gamma$-detectors. Despite…
Organic-inorganic halide perovskites have been intensively re-investigated due to their applications, yet the opto-electronic function of the organic cation remains unclear. Through organic-selective resonant Auger electron spectroscopy…
Fusion energy is at an important inflection point in its development: multiple government agencies and private companies are now planning fusion pilot plants to deliver electricity to the grid in the next decade. However, realizing fusion…
One-dimensional organo-metal halide Perovskite (CH3NH3PbI3) nanorods whose diameter and length are dictated by the inner size of porous silicon nanotube templates have been grown, characterized and compared to bulk perovskites in the form…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
Magnetic complex-oxide heterostructures are of keen interest because a wealth of phenomena at the interface of dissimilar materials can give rise to fundamentally new physics and potentially valuable functionalities. Altered magnetization,…
Hydrogen (H2) is a well-known reduction gas and for safety reasons is very important to be detected. The most common systems employed along its detection are metal oxide-based elements. However, the latter demand complex and expensive…
Non-bonded interactions govern structure, stability, and function across a wide range of solid-state materials, yet their chemical origins are often difficult to resolve from total energies alone. Here we generalize absolutely localized…
Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In this work we present a transferable classical force field to…
A number of group III-metal oxides are studied via density functional theory in order to establish a possibility of nonthermal transition of these materials into a superionic state. Atomic and electronic properties of the materials are…
Metal halide perovskite quantum dots (PQDs) have emerged as promising materials due to their exceptional photoluminescence (PL) properties. A wide range of applications could benefit from adjustable luminescence properties, while preserving…