Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR147 papers
- University of OxfordGB114 papers
- University of CambridgeGB88 papers
- Max Planck Institute for Extraterrestrial PhysicsDE84 papers
- University of BristolGB80 papers
- University College LondonGB78 papers
- Center for Astrophysics Harvard & SmithsonianUS72 papers
- Space Telescope Science InstituteUS72 papers
- National Institute for AstrophysicsIT71 papers
- University of EdinburghGB69 papers
- University of WarwickGB69 papers
- University of CopenhagenDK63 papers
13 papers · 2 filters
Development of an Interatomic Potential for the Simulation of Defects, Plasticity and Phase Transformations in Titanium
M. I. Mendelev, T. L. Underwood, G. J. Ackland
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperat…
Microseconds, milliseconds and seconds: deconvoluting the dynamic behaviour of planar perovskite solar cells
Adam Pockett, Giles Eperon, Nobuya Sakai +3
Perovskite solar cells (PSC) are shown to behave as coupled ionic-electronic conductors with strong evidence that the ionic environment moderates both the rate of electron-hole rec…
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…
Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials
Keith T. Butler, Gregor Kieslich, Katrine Svane +2
Entropy is a critical, but often overlooked, factor in determining the relative stabilities of crystal phases. The importance of entropy is most pronounced in softer materials, whe…
A revisited Johnson-Mehl-Avrami-Kolmogorov model and the evolution of grain-size distributions in steel
D. Hömberg, F. S. Patacchini, K. Sakamoto +1
The classical Johnson-Mehl-Avrami-Kolmogorov approach for nucleation and growth models of diffusive phase transitions is revisited and applied to model the growth of ferrite in mul…
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…
Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells
Pooya Azarhoosh, Jarvist M. Frost, Scott McKechnie +2
The hybrid perovskite CH3NH3PbI3 (MAPI) exhibits long minority-carrier lifetimes and diffusion lengths. We show that slow recombination originates from a spin-split indirect-gap. L…
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…
What is moving in hybrid halide perovskite solar cells?
Jarvist M. Frost, Aron Walsh
Organic-inorganic semiconductors, which adopt the perovskite crystal structure, have perturbed the landscape of contemporary photovoltaics research. In this Account, we discuss the…
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…