Density functional theory in the solid state
Density functional theory (DFT) has been used in many fields of the physical sciences, but
none so successfully as in the solid state. From its origins in condensed matter physics, it …
none so successfully as in the solid state. From its origins in condensed matter physics, it …
The properties of hydrogen and helium under extreme conditions
Hydrogen and helium are the most abundant elements in the Universe. They are also, in
principle, the most simple. Nonetheless, they display remarkable properties under extreme …
principle, the most simple. Nonetheless, they display remarkable properties under extreme …
Ultrahigh-pressure isostructural electronic transitions in hydrogen
High-pressure transitions are thought to modify hydrogen molecules to a molecular metallic
solid and finally to an atomic metal, which is predicted to have exotic physical properties and …
solid and finally to an atomic metal, which is predicted to have exotic physical properties and …
Compressed sodalite-like MgH 6 as a potential high-temperature superconductor
Recently, an experimental work reported a very high Tc of∼ 190 K in hydrogen sulphide
(H2S) at 200 GPa. The search for new superconductors with high superconducting critical …
(H2S) at 200 GPa. The search for new superconductors with high superconducting critical …
Superhard in Cubic Diamond Structure
We solve the crystal structure of recently synthesized cubic BC 3 using an unbiased swarm
structure search, which identifies a highly symmetric BC 3 phase in the cubic diamond …
structure search, which identifies a highly symmetric BC 3 phase in the cubic diamond …
Perspective: Crystal structure prediction at high pressures
Y Wang, Y Ma - The Journal of chemical physics, 2014 - pubs.aip.org
Crystal structure prediction at high pressures unbiased by any prior known structure
information has recently become a topic of considerable interest. We here present a short …
information has recently become a topic of considerable interest. We here present a short …
Simulation and understanding of atomic and molecular quantum crystals
Quantum crystals abound in the whole range of solid-state species. Below a certain
threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids …
threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids …
Molecular to atomic phase transition in hydrogen under high pressure
The metallization of high-pressure hydrogen, together with the associated molecular to
atomic transition, is one of the most important problems in the field of high-pressure physics …
atomic transition, is one of the most important problems in the field of high-pressure physics …
Metallization of magnesium polyhydrides under pressure
Evolutionary structure searches are used to predict stable phases with unique
stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram …
stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram …
Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
Establishing the phase diagram of hydrogen is a major challenge for experimental and
theoretical physics. Experiment alone cannot establish the atomic structure of solid …
theoretical physics. Experiment alone cannot establish the atomic structure of solid …