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Phagraphene: A Low-Energy Graphene Allotrope Composed of 5-6-7 Carbon Rings with Distorted Dirac Cones.
The electronic structure of phagraphene has distorted Dirac cones, which are lower in energy than most of the predicted 2D carbon allotropes due to its sp(2)-binding features and density of atomic packing comparable to graphene.
Novel superhard B-C-O phases predicted from first principles.
Computed phonons and elastic constants show that these structures are dynamically and mechanically stable both at high pressure and zero pressure, which suggests that B4CO4 is potentially superhard.
New Tungsten Borides, Their Stability and Outstanding Mechanical Properties.
New tungsten borides are predicted to be superhard, with a Vickers hardness of 45 GPa, to possess high fracture toughness, and to be thermodynamically stable in a wide range of temperatures at ambient pressure.
The phase diagram and hardness of carbon nitrides
Surprisingly, it is found that at zero pressure, the earlier proposed graphitic-C3N4 structure is dynamically unstable, and the lowest-energy structure based on s-triazine unit and s-heptazine unit is found.
Superconductivity of novel tin hydrides (SnnHm) under pressure
The intermediate-frequency wagging and bending vibrations have more contribution to electron-phonon coupling parameter than high-frequency stretching vibrations of H2 and H3 and all the new tin hydrides remain metallic over their predicted range of stability.
Pressure-induced novel compounds in the Hf-O system from first-principles calculations
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO and HfO3 are
Improving the optical absorption of BiFeO3 for photovoltaic applications via uniaxial compression or biaxial tension
First-principles computations are employed to investigate the electronic structures and optical absorption of rhombohedral BiFeO3 under uniaxial compression and biaxial tension. We find that the
Synthesis of Ultra-incompressible sp3-Hybridized Carbon Nitride with 1:1 Stoichiometry
The search of compounds with CxNy composition holds great promise for creating materials which would rival diamond in hardness due to the very strong covalent C–N bond. Early theoretical and
Nitrogen oxides under pressure: stability, ionization, polymerization, and superconductivity
This work explores the N-O system at 0 K and up to 500 GPa though ab initio evolutionary simulations, and finds all of the NO+NO3− structures are found to be metastable at T = 0‬K, so experimentally reported ionic NO+ NO3− is either metastable or stabilized by temperature.
Prediction of a stable post-post-perovskite structure from first principles
A novel stable crystal structure is discovered in a variety of $AB{O}_{3},AB{F}_{3}$, and ${A}_{2}{O}_{3}$ compounds, via the use of first principles. This novel structure appears under hydrostatic