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Proton Transfer in Phase IV of Solid Hydrogen and Deuterium
Hanyu Liu, Yanming Ma
The recent discovery of phase IV of solid hydrogen and deuterium consisting of two alternate layers of graphenelike three-molecule rings and unbound H2 molecules have generated gre…
Hybrid Functional Study Rationalizes the Simple Cubic Phase of Calcium at High Pressures
Hanyu Liu, Wenwen Cui, Yanming Ma
Simple cubic (SC) phase has been long experimentally determined as the high-pressure phase III of elemental calcium (Ca) since 1984. However, recent density functional calculations…
Diamondoid Structure of Polymeric Nitrogen at High Pressures
Xiaoli Wang, Yanchao Wang, Maosheng Miao +6
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functiona…
High pressures make Hg a transition metal in a thermodynamically stable solid
Xiaoli Wang, Haiqing Lin, Yanming Ma +1
The appropriateness of including Hg among the transition metals has been debated for a long time. Although the synthesis of HgF molecules in gas phase was reported before, th…
CALYPSO: a method for crystal structure prediction
Yanchao Wang, Jian Lv, Li Zhu +1
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materi…
Room-Temperature Structures of Solid Hydrogen at High Pressures
Hanyu Liu, Li Zhu, Wenwen Cui +1
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-press…