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Theoretical study of the stability of the tetradymite-like phases of SbS, BiS, and SbSe
E. Lora da Silva, J. M. Skelton, P. Rodríguez-Hernández +5
We report a comparative theoretical study of the \textit{Pnma} and \textit{R-3m} phases of SbS, BiS, and SbSe close to ambient pressure. Our enthalpy calcul…
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…
Acoustic Phonon Lifetimes Limit Thermal Transport in Methylammonium Lead Iodide
Aryeh Gold-Parker, Peter M. Gehring, Jonathan M. Skelton +6
Hybrid organic-inorganic perovskites (HOIPs) have become an important class of semiconductors for solar cells and other optoelectronic applications. Electron-phonon coupling plays…
Spontaneous Octahedral Tilting in the Cubic Inorganic Caesium Halide Perovskites CsSnX and CsPbX (X = F, Cl, Br, I)
Ruo Xi Yang, Jonathan M. Skelton, E. Lora da Silva +2
The local crystal structures of many perovskite-structured materials deviate from the average space group symmetry. We demonstrate, from lattice-dynamics calculations based on quan…
Chemical and Lattice Stability of the Tin Sulfides
Jonathan M. Skelton, Lee A. Burton, Fumiyasu Oba +1
The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS toge…
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…
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'…
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…
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…
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
Jonathan Michael Skelton, Stephen C. Parker, Atsushi Togo +2
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of re…