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103 papers · 1 filter
Origin of the Temperature-Induced Gap Bowing of Formamidinium-Methylammonium Lead Iodide Perovskites: Role of Cationic Rattlers
Kai Xu, Adrián Francisco-López, Bethan L. Charles +4
A thorough understanding of the temperature dependence of semiconductor band gaps is essential for optimizing optoelectronic devices. In this respect, the origin of the pronounced…
High-Pressure Inelastic Neutron Spectroscopy: A true test of Machine-Learned Interatomic Potential energy landscapes
Jeff Armstrong, Adam Jackson, Alin Elena
Machine-learned interatomic potentials (MLIPs) promise to provide near density-functional theory accuracy at a fraction of the computational cost, offering a transformative route t…
Collective Phonon Mixing and Eigenvector Transport Under Isotope Substitution
Jeff Armstrong, Hamish Cavaye, Pankaj Sharma +1
Isotopic substitution modifies nuclear masses without altering the electronic potential energy surface to first order and is therefore often interpreted as a simple rescaling of vi…
Bayesian Methods for the Investigation of Temperature-Dependence in Conductivity
Andrew R. McCluskey, Samuel W. Coles, Benjamin J. Morgan
Temperature-dependent transport data, including diffusion coefficients and ionic conductivities, are routinely analysed by fitting empirical models such as the Arrhenius equation.…
Monolayer C networks: A first-principles perspective
Bo Peng, Michele Pizzochero
Monolayer fullerene (C) networks combine molecular-level rigidity with crystalline connectivity, offering a promising platform for numerous applications. In this Feature art…
Electronic structure of fullerene nanoribbons
Bo Peng, Michele Pizzochero
Using first-principles calculations, we examine the electronic structure of quasi-one-dimensional fullerene nanoribbons derived from two-dimensional fullerene networks. Depending o…