Metal-ion batteries are capable of delivering high energy density with a longer lifespan.
However, they are subject to several issues limiting their utilization. One critical impediment …

The search for new ultraincompressible, superhard materials has been performed largely
through trial and error. Despite the difficulties in synthesizing such materials, interest in this …

Producing metallic hydrogen has been a great challenge in condensed matter physics.
Metallic hydrogen may be a room-temperature superconductor and metastable when the …

Upconversion emissions from lanthanide-doped nanocrystals have sparked extensive
research interests in nanophotonics, biomedicine, photovoltaics, photocatalysis, etc …

We have developed an efficient and reliable methodology for crystal structure prediction,
merging ab initio total-energy calculations and a specifically devised evolutionary algorithm …

High-pressure phases of silane SiH 4 are predicted using first-principles electronic structure
methods. We search for low-enthalpy structures by relaxing from randomly chosen initial …

The theoretical exploration of the phase diagrams of binary hydrides under pressure using
ab initio crystal structure prediction techniques coupled with first principles calculations has …

Molecular hydrogen is expected to exhibit metallic properties under megabar pressures.
This metal is predicted to be superconducting with a very high critical temperature, T c, of …

The quest for metallic hydrogen at high pressures represents a longstanding problem in
condensed matter physics 1, 2. Recent calculations 3, 4, 5, 6 have predicted that solid …

From detailed assessments of electronic structure, we find that a combination of significantly
quantal elements, six of seven atoms being hydrogen, becomes a stable metal at a pressure …