Chemistry under high pressure
Thanks to the development of experimental high-pressure techniques and methods for
crystal-structure prediction based on quantum mechanics, in the past decade, numerous …
crystal-structure prediction based on quantum mechanics, in the past decade, numerous …
Materials discovery at high pressures
Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …
of materials, because it reduces interatomic distances and profoundly modifies electronic …
Route to a superconducting phase above room temperature in electron-doped hydride compounds under high pressure
The recent theory-orientated discovery of record high-temperature superconductivity (T c∼
250 K) in sodalitelike clathrate LaH 10 is an important advance toward room-temperature …
250 K) in sodalitelike clathrate LaH 10 is an important advance toward room-temperature …
Hydrogen clathrate structures in rare earth hydrides at high pressures: possible route to room-temperature superconductivity
Room-temperature superconductivity has been a long-held dream and an area of intensive
research. Recent experimental findings of superconductivity at 200 K in highly compressed …
research. Recent experimental findings of superconductivity at 200 K in highly compressed …
Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure
A systematic structure search in the La–H and Y–H systems under pressure reveals some
hydrogen-rich structures with intriguing electronic properties. For example, LaH10 is found …
hydrogen-rich structures with intriguing electronic properties. For example, LaH10 is found …
Solids, liquids, and gases under high pressure
Pressure has long been recognized as a fundamental thermodynamic variable but its
application was previously limited by the available pressure vessels and probes. The …
application was previously limited by the available pressure vessels and probes. The …
Synthesis and stability of lanthanum superhydrides
Recent theoretical calculations predict that megabar pressure stabilizes very hydrogen‐rich
simple compounds having new clathrate‐like structures and remarkable electronic …
simple compounds having new clathrate‐like structures and remarkable electronic …
How Evolutionary Crystal Structure Prediction Works and Why
Once the crystal structure of a chemical substance is known, many properties can be
predicted reliably and routinely. Therefore if researchers could predict the crystal structure of …
predicted reliably and routinely. Therefore if researchers could predict the crystal structure of …
Superconductive sodalite-like clathrate calcium hydride at high pressures
H Wang, JS Tse, K Tanaka… - Proceedings of the …, 2012 - National Acad Sciences
Hydrogen-rich compounds hold promise as high-temperature superconductors under high
pressures. Recent theoretical hydride structures on achieving high-pressure …
pressures. Recent theoretical hydride structures on achieving high-pressure …
Ab initio random structure searching
CJ Pickard, RJ Needs - Journal of Physics: Condensed Matter, 2011 - iopscience.iop.org
It is essential to know the arrangement of the atoms in a material in order to compute and
understand its properties. Searching for stable structures of materials using first-principles …
understand its properties. Searching for stable structures of materials using first-principles …