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Solid-state chemistry of glassy antimony oxides
Chang-Eun Kim, Jonathan M. Skelton, Aron Walsh +1
The amorphous phases of antimony oxide at three different oxidation levels have been investigated by {\it ab initio} molecular-dynamics calculations using a simulated `melt-quench'…
A universal chemical potential for sulfur vapours
Adam J. Jackson, Davide Tiana, Aron Walsh
The unusual chemistry of sulfur is illustrated by the tendency for catenation. Sulfur forms a range of open and closed S species in the gas phase, which has led to speculation…
Crystal structure optimisation using an auxiliary equation of state
Adam J. Jackson, Jonathan M. Skelton, Christopher H. Hendon +2
Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation o…
Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3
Yue-Yu Zhang, Shiyou Chen, Peng Xu +4
The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency ex…
Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal and cubic phases of methylammonium lead iodide
Federico Brivio, Jarvist M. Frost, Jonathan M. Skelton +7
The hybrid halide perovskite CH3NH3PbI3 exhibits a complex structural behaviour, with successive transitions between orthorhombic, tetragonal and cubic polymorphs at ca. 165 K and…