576 citations · 2.7k across the 20 of their papers we have counts for
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Phonon anharmonicity, lifetimes and thermal transport in CHNHPbI from many-body perturbation theory
Lucy D. Whalley, Jonathan M. Skelton, Jarvist M. Frost +1
Lattice vibrations in CHNHPbI are strongly interacting, with double well instabilities present at the Brillouin zone boundary. Analysis within a first-principles lattic…
A general forcefield for accurate phonon properties of metal-organic frameworks
J. K. Bristow, J. M. Skelton, K. L. Svane +2
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, suc…
Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors
Taizo Shibuya, Jonathan M. Skelton, Adam J. Jackson +4
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering…
Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites
Aurélien M. A. Leguy, Alejandro R. Goñi, Jarvist M. Frost +11
We present Raman and terahertz absorbance spectra of methylammonium lead halide single crystals (MAPbX3, X = I, Br, Cl) at temperatures between 80 and 370 K. These results show goo…
Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite
Alexander N. Beecher, Octavi E. Semonin, Jonathan M. Skelton +7
Lead halide perovskites such as methylammonium lead triiodide (MAPI) have outstanding optical and electronic properties for photovoltaic applications, yet a full understanding of h…
Free energy of ligand removal in the metal-organic framework UiO-66
Jessica K. Bristow, Katrine L. Svane, Davide Tiana +3
We report an investigation of the "missing-linker phenomenon" in the Zr-based metal-organic framework UiO-66 using atomistic forcefield and quantum chemical methods. For a vacant b…
Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions
Jonathan M. Skelton, Lee A. Burton, Stephen C. Parker +8
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-tem…