251 citations · 355 across the 5 of their papers we have counts for
11 papers
The Physical Significance of Imaginary Phonon Modes in Crystals
Ioanna Pallikara, Prakriti Kayastha, Jonathan M. Skelton +1
The lattice vibrations (phonon modes) of crystals underpin a large number of material properties. The harmonic phonon spectrum of a solid is the simplest description of its structu…
Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors
Jonathan M. Skelton, David S. D. Gunn, Sebastian Metz +1
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost…
Lattice dynamics of Sn(SSe) solid solutions: energetics, phonon spectra and thermal transport
Jonathan M. Skelton
Alloying is widely used as a means to fine-tune the properties of thermoelectric materials by reducing the lattice thermal conductivity. However, the effects of compositional varia…
Lattice vibrations of γ- and \b{eta}-coronene from Raman and theory
Nicola Bannister, Jonathan Skelton, Gabriele Kociok-Kohn +3
We combine polarization-resolved low frequency Raman microscopy and dispersion-corrected density-functional calculations (DFT-D3) to study polymorph-dependent lattice vibrations in…
Theoretical study of phase transitions in Sb2S3, Bi2S3 and Sb2Se3 under compression
E. Lora da Silva, J. M. Skelton, P. Rodríguez-Hernández +3
We report a theoretical study of Sb2S3, Sb2Se3 and Bi2S3 sesquichalcogenides at hydrostatic pressures up to 60 GPa. We explore the possibility that the R-3m, C2/m, C2/c and Im-3m p…
Electronic and Phonon Instabilities in Bilayer Graphene under Applied External Bias
E. Lora da Silva, M. C. Santos, J. M. Skelton +4
We have performed electronic-structure and lattice-dynamics calculations on the AB and AA structures of bilayer graphene. We study the effect of external electric fields and compar…