MAGUS: machine learning and graph theory assisted universal structure searcher
Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …
success in materials science and solid state physics. However, the remaining challenges …
Materials by design at high pressures
M Xu, Y Li, Y Ma - Chemical Science, 2022 - pubs.rsc.org
Pressure, a fundamental thermodynamic variable, can generate two essential effects on
materials. First, pressure can create new high-pressure phases via modification of the …
materials. First, pressure can create new high-pressure phases via modification of the …
Prediction of high- superconductivity in ternary actinium beryllium hydrides at low pressure
Hydrogen-rich superconductors are promising candidates to achieve room-temperature
superconductivity. However, the extreme pressures needed to stabilize these structures …
superconductivity. However, the extreme pressures needed to stabilize these structures …
Superionic silica-water and silica-hydrogen compounds in the deep interiors of Uranus and Neptune
Silica, water, and hydrogen are known to be the major components of celestial bodies, and
have significant influence on the formation and evolution of giant planets, such as Uranus …
have significant influence on the formation and evolution of giant planets, such as Uranus …
Pressure-stabilized superconducting electride
Q Wang, W Cui, K Gao, J Chen, T Gu, M Liu, J Hao… - Physical Review B, 2022 - APS
The search for electrides has recently attracted great interest owing to their unique physical
properties, such as superconductivity. Li 5 C has been proposed as a candidate electride …
properties, such as superconductivity. Li 5 C has been proposed as a candidate electride …
Stabilizing Phonon-Mediated High-Temperature Superconductivity via Helium Substitution in Pressurized Lithium Hexahydride
Exploring thermodynamics and superconductivity is crucial, particularly in the context of their
captivating nature within high-pressure physics. This study focuses on characterizing the …
captivating nature within high-pressure physics. This study focuses on characterizing the …
Stability of compound under extreme conditions
Noble gas elements exhibit chemical reactivity under high pressure, forming novel
compounds through reactions with other substances, which has become a recent focus in …
compounds through reactions with other substances, which has become a recent focus in …
AB 2 N monolayer: a direct band gap semiconductor with high and highly anisotropic carrier mobility
Two-dimensional materials with a planar lattice, suitable direct band gap, and high and
highly anisotropic carrier mobility are desirable for the development of advanced field-effect …
highly anisotropic carrier mobility are desirable for the development of advanced field-effect …
Investigation of mechanical and electronic properties of a novel quaternary transition-metal nitride Ti0. 25W0. 25V0. 25Ta0. 25N
Q **e, X Liu, Z Zhang, X Nian, L Chen - Materials Chemistry and Physics, 2023 - Elsevier
Multi-element transition-metal nitrides possessing combinations of outstanding mechanical
and physical properties have attracted increasing attention due to its potential applications …
and physical properties have attracted increasing attention due to its potential applications …
Pressure-induced boron clathrates with ambient-pressure superconductivity
Element B in binary metal borides forms various polymetric configurations due to its electron-
deficient nature. Here we predict a new pressure-stabilized boron clathrate structure, LaB8 …
deficient nature. Here we predict a new pressure-stabilized boron clathrate structure, LaB8 …