2.4k citations · 6k across the 20 of their papers we have counts for
20 papers
Element similarity in high-dimensional materials representations
Anthony Onwuli, Ashish V. Hegde, Kevin Nguyen +2
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statis…
Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning
Pablo Sánchez-Palencia, Said Hamad, Pablo Palacios +2
Ab initio prediction of the variation of properties in the configurational space of solid solutions is computationally very demanding. We present an approach to accelerate these pr…
Co-substituted BiFeO3: electronic, ferroelectric, and thermodynamic properties from first principles
Shivani Grover, Keith T. Butler, Umesh V Waghmare +1
Bismuth ferrite, BiFeO3, is a multiferroic solid that is attracting increasing attention as a potential photocatalytic material, because the ferroelectric polarisation enhances the…
Mixed-anion mixed-cation perovskite (FAPbI)(MAPbBr): an ab-initio molecular dynamics study
Eduardo Menéndez-Proupin, Shivani Grover, Ana L. Montero-Alejo +3
Mixed-anion mixed-cation perovskites with (FAPbI)(MAPbBr) composition have allowed record efficiencies in photovoltaic solar cells, but their atomic-scale behav…
Ultralow Work Function of the Electride SrCrN
Cuicui Wang, Miaoting Xu, Keith T. Butler +1
Electrides have valence electrons that occupy free space in the crystal structure, making them easier to extract. This feature can be used in catalysis for important reactions that…
Distributed Representations of Atoms and Materials for Machine Learning
Luis M. Antunes, Ricardo Grau-Crespo, Keith T. Butler
The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based repres…
Modelling the dielectric constants of crystals using machine learning
Kazuki Morita, Daniel W. Davies, Keith T. Butler +1
The relative permittivity of a crystal is a fundamental property that links microscopic chemical bonding to macroscopic electromagnetic response. Multiple models, including analyti…
Quantum-statistical transport phenomena in memristive computing architectures
Christopher N. Singh, Brian A. Crafton, Mathew P. West +8
The advent of reliable, nanoscale memristive components is promising for next generation compute-in-memory paradigms, however, the intrinsic variability in these devices has preven…
Metal-free perovskites for non-linear optical materials
Thomas W. Kasel, Zeyu Deng, Austin M. Mroz +3
We identify the existence of nonlinear optical (NLO) activity in a number of novel -type metal-free perovskites, where is a highly tuneable organic cation, is a NH$_…
Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching
Suzanne K. Wallace, Keith T. Butler, Yoyo Hinuma +1
An essential step in the development of a new photovoltaic (PV) technology is choosing appropriate electron and hole extraction layers to make an efficient device. We recently prop…
Quick-start guide for first-principles modelling of semiconductor interfaces
Ji-Sang Park, Young-Kwang Jung, Keith T. Butler +1
Interfaces between dissimilar materials control the transport of energy in a range of technologies including solar cells (electron transport), batteries (ion transport), and thermo…
Band Engineering of Carbon Nitride Monolayers by N-type, P-type, and Isoelectronic Doping for Photocatalytic Applications
Meysam Makaremi, Sean Grixti, Keith T. Butler +2
Since hydrogen fuel involves the highest energy density among all fuels, production of this gas through the solar water splitting approach has been suggested as a green remedy for…
Perovskites for Solar and Thermal Energy Harvesting: State of the Art Technologies, Current Scenario and Future Directions
Richa Pandey, Gaurav Vats, Jae Yun +3
Solar energy is anticipated to be the most viable source of sustainable green energy. Perovskites have gained significant research attention in recent years as a solar energy harve…
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…
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…
Ferroelectric Materials for Solar Energy Conversion: Photoferroics Revisited
Keith T. Butler, Jarvist M. Frost, Aron Walsh
The application of ferroelectric materials (i.e. solids that exhibit spontaneous electric polarisation) in solar cells has a long and controversial history. This includes the first…
Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells
Jarvist M. Frost, Keith T. Butler, Aron Walsh
We report a model describing the molecular orientation disorder in CH3NH3PbI3, solving a classical Hamiltonian parametrised with electronic structure calculations, with the nature…
Atomistic origins of high-performance in hybrid halide perovskite solar cells
Jarvist M. Frost, Keith T. Butler, Federico Brivio +3
The performance of organometallic perovskite solar cells has rapidly surpassed that of both conventional dye-sensitised and organic photovoltaics. High power conversion efficiency…
Electronic chemical potentials of porous metal-organic frameworks
Keith T. Butler, Christopher H. Hendon, Aron Walsh
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic framewor…
Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers
Federico Brivio, Keith T. Butler, Aron Walsh +1
Solar cells based on a light absorbing layer of the organometal halide perovskite CHNHPbI have recently reached 15% conversion efficiency, though how these materials wo…