2024
14th October
Erik Fransson from Chalmers University is visiting us for two weeks. He will deliver a seminar hosted by CDT-ReNU, and brings a wealth of experience in materials modelling and machine learning.
7th October
Very chuffed to receive an APS Reviewer Excellence Award for “exceptional contributions that are instrumental to peer review at the Physical Review journals”. Writing useful reviews takes time, and it is a largely secret activity, so it feels nice to get some official recognition!
2nd September
We have published The Roadmap on established and emerging photovoltaics for sustainable energy conversion in JPhysEnergy. This has 86 authors, with Robert Hoye leading development of the Roadmap, and Alex Ganose leading the section I contributed to: Computational materials discovery and design for photovoltaics. We highlight the need for improved modelling techniques that can more accurately predict device performance - atomistic modelling must consider, for example, defects, ion transport, secondary phases, interfaces, and finite temperature.
17th August
We are recruiting two research fellows for the multidisciplinary project “Sonic Intangibles” based around data sonification—converting data 📊 into sound 🎶. See the job adverts here (for the more code-leaning position) and here (for the more arts-leaning position).
3rd July
Back in Daresbury for the MCC 30th Anniversary Conference. I learnt that the Littleton of the Mott-Littleton method for defect calculations was a woman: Marjorie Littleton. There is so little information about her online, the most I can find is a short reference to her on someone else’s Wikipedia entry. Neville Mott also mentions her work in his article Defect physics and chemistry: some problems awaiting a solution: “Ronald Gurney and I were enormously impressed with the work of Robert Pohl at Gottingen on defects in alkali-metal halides, work which in my view laid the foundation of experimental solid-state physics. We tried to clothe it with elementary quantum mechanics, and also to see if we could show by calculation that Schottky defects had lower energy than Frenkel defects. I remember our departmental librarian and research assistant, Marjorie Littleton, doing the calculations with a Brunsviga machine.” What is a Brunsviga machine? Here is a description. We’ve come a long way…
4th June
Visting the David Scanlon crew in Birmingham today to talk about defects and dynamics, garnished with a little bit of machine learning.
16th May
Some nice outreach/communication/dissemination-related news this month. Prakriti gave an invited talk at the FHI-aims UK meeting in some great company. Also for the first time, I presented at Pint of Science 2024 - I’m so chuffed when people choose to spend their evening listening to us chat about our research. We had some great questions also (are defects in the materials important? what role does AI play?). And a nice Q&A article in Nature Communications following the Rising Stars event at Henry Royce Institute, “Celebrating and supporting early career researchers within underrepresented groups in materials science”.
4th April
Our paper A First-Principles Thermodynamic Model for the Ba–Zr–S System in Equilibrium with Sulfur Vapor is now available in Applied Energy Materials. Here we predict which temperatures and sulfur partial pressures are amenable to perovskite formation. And it is good news - we find that BaZrS3 is stable against degradation even at high sulfur partial pressures (which is required for stability of the the BaS3 liquid flux precursor).
21st March
It’s been Open Research Week at Northumbria. A chance to meet with colleagues from library services open research, the Northumbria Reproducible, Open, And/or Replicable Research (ROAR) network and the wider UK Reproducibility Network.
9th February
Today is the second installment of the Rising Stars workshop at the Henry Royce Institute in Manchester. Henry Royce have been excellent in providing logistical and financial support so we can focus on the workshop programme and reaching under-represented groups in materials science.
8th January
After two weeks of rest and relaxation with family over Christmas, it is time to start preparing teaching materials for a first year undergraduate course in Quantum Mechanics. The time investment is significant, however as someone whose research is based on repeatedly solving (an adapted version of) the Schrödinger equation a chance to brush up on the fundamentals is welcome.
2023
6th December
Ify finished her internship with us today. She has been contributing the our on-going “Singing Materials” project. Together (and alongside Paul Vickers) we have been developing a Python-based web application for sonification of phonon data: the sonification code for “Singing Materials” is here and the web application (in development) is here.
1st November
Preparations are beginning for another edition of “Rising Stars in Materials Science”.
11th October
Today we (WISC- Women in Information Science and Computing) hosted a filming of “Hackers” a.k.a the best film ever made. I’ve watched it about ten times, but never in a room of people about 15 years younger than me. It did make me realise it is of its time. Hack The Planet!
25th September
And we are here - induction week begins! On Thursday we’re welcoming returning students with a computational skills re-orientation using ChooChoo the Checklist Tool. Nice to be back working with students again, especially after getting my Fellowship application done and dusted (fingers crossed).
20th August
We are on our way back from London today (me and daughter Robin), after visiting the Institute of Physics for a family fun day: “Mimi’s Rainbow Adventure”. Lovely to feature in it as an “Amazing science superhero”, and to talk about my love of both science and reality TV. Now off to Sweden to speak at a summer school on Finite Temperature and Anharmonic Response Properties.
8th August
Point defects in halide perovskites are difficult to model, and there are several conflicting reports (both from experiment and theory). I highlight the high sensitivity to available lattice relaxation pathways in “Steric Engineering of Point Defects in Lead Halide Perovskites”, just out in Journal of Physical Chemistry C.
3rd July
Now in Dublin for the RSC Materials Chemistry conference MC16. With my out-of-office on, and no other diversions for a full week, this is also prime-time for fellowship application writing.
28th June
Back in Daresbury for the second time in 2023, this time for the Materials Chemistry Consortium annual conference. It’s a remote spot in the North West of England where a national lab is hidden. You can get to it by bus from Warrington, or take the more adventurous route from Runcorn East by walking for about 45 minutes along canal towpaths. Lots of lovely farmland.
31st May
Today I’m giving a webinar as part of the Henry Royce Institute stand-out skills programme. I’ll be talking about building an open source website using Github+Jekyll+Markdown; for a recording, there is a Youtube vid here.
21st April
Putting the finishing touches to a series of introductory tutorials for the Open Science with the Atomic Simulation Environment summer school, running next week at Daresbury Labs in the UK.
4th March
Hot off the press! Prakriti’s second paper as a PhD student, and my first one with an experimental collaborator: High Temperature Equilibrium of 3D and 2D Chalcogenide Perovskites. We consider all competing phases in the Ba-Zr-S system and predict that the Ruddlesden Popper phases are likely to form during high temperature synthesis. This is confirmed experimentally via XRD and Raman, with our database of Raman specta used to eliminate the possibility of other phases forming.
16th February
New pre-print on ArXiv: Steric engineering of point defects in lead halide perovskites. This is an idea I have been working on since early 2020 (how time flies); namely, translating the concept of reorganisation energy from organic materials to inorganic and hybrid organic-inorganic materials. In the context of organics it is used to engineer for particular charge transport properties. In this work I propose it can be used to engineer charge trapping / de-trapping rates at point defects in crystalline materials which display large lattice relaxation. I also show that the usual defect classification of “deep”, “inactive” and “shallow” is not so relevant in these materials. For accurate predictions I had to interpolate along atomic translations and molecular rotations; I have released the code that implements this here. Thoughts and feedback on any and all are very welcome.
25th January
New term, new teaching! We have developed a new Quantum Optics course for 3rd year undergraduates on the physics programme. As a newbie to quantum optics, learning about MEEP has been a pleasure. We also have a nice Microsoft Azure setup for the students to use. Takes the pain out of installation, and the students can run it from any device with a browser and terminal.
2022
5th December
Our latest work developed alongside experimental collaborator Giulia Longo (and others) is now available on the pre-print server ArXiv. We consider all competing phases in the Ba-Zr-S system and predict that the Ruddlesden Popper phases are likely to form during high temperature synthesis. This is confirmed experimentally via XRD and Raman, with our predicted Raman specta for all phases used to eliminate the possibility of other phases forming.
26th November
Myself and Prakriti are heading to Boston for MRS Fall. I’ll be presenting my latest results analysing the quantum mechanics of non-radiative carrier capture processes in mixed A-site cation perovskites. Prakriti will be presenting her work modelling the vibrational spectra of chalcogenide perovskites.
10th October
Deep in the autumn teaching term now. Still some time to update our ThermoPot repository, which will hopefully be fully tested and available for wider use in the next few months…
11th September
Yay! I’ve completed my induction period at Northumbria, and have been promoted to an Assistant Professor position :)
31st August
I’ll be speaking on a panel at the UK Research Software Engineering conference next week. We will be discussing “Developing the necessary skills to support the future of computational research” - something I’ve thought a fair bit amount since teaching Computational Physics at undergraduate level. Looking forward to meeting up with the very friendly RSE-crowd.
29th July
Very pleased to be speaking about A-site cation mixing and non-radiative carrier trapping at a special meeting celebrating 10 years of the Material Design Group at Imperial. Great to see some old faces - just wish I could have been there in person..
21st June
Our review paper “Modelling interfaces in thin-film photovoltaic devices” is out in Frontiers in Chemistry. A new collaboration with Newcastle (Toon) based scientists from Northumbria University and Newcastle University.
1st May
I’m officially a Fellow of the Higher Education Academy - this means I have attained the standards defined the UK Professional Standards Framework for teaching in higher education. You can find the reflective essay I wrote for my application here.
29th April
Today my good friend David Mytton visited Northumbria to talk about Software engineering tools, sustainability, and academia. An excellent turn-out from Northumbria students and staff, with staff from the Newcastle RSE team joining us also. Nice to start building RSE connections in the North-East.
23rd March
Prakriti is presenting a poster “Following the reaction: computational spectroscopy of perovskite BaZrS3” at the Institute of Physics’ Advances in Photovoltaics conference today. This is a warm-up project, building on Prakriti’s existing expertise in lattice dynamics, to kick start her PhD work. Of course, the warm-up is turning into more of a work-out as we start to uncover more and more tempting science…
28th February
We are putting the final touches on our review paper “The Physical Significance of Imaginary Phonon Modes in Crystals”. Imaginary modes have a bad reputation (“your crystal is all wrong!”) but they can contain a lot of useful physics - and in this review article we tell you how to access all that juicy information on phase transitions and dynamical disorder.
15th January
January has been the Month of Marking *sigh*.
202115th December
A pleasant end of year activity has been writing my application for fellowship of the Higher Education Academy. It has been a chance to reflect on my teaching this term. It has also encouraged me to read two excellent books: Teaching Tech Together by Greg Wilson and Small Teaching by James M. Lang.
30th November
I’m coming to the end of teaching a Theory and Computation course to second year Physics students at Northumbria. It’s been a learning curve for all involved, and I’ve got improvements up my sleeve for next year’s iteration - including an automated Github-based workflow for monitoring student progress. Now I’m looking forward to the rest over Christmas and a more research-intensive new year!
1st October
A big welcome to Prakriti who is joining us as a PhD student to work on energy materials modelling as part of the CDT-ReNU. Her project will focus on modelling battery cathode materials in the spinel structure, but first we are taking a little de-tour into chalcogenide perovskites.
30th September
SeptembRSE has been running throughout this month, with a very full timetable of RSE-related talks (RSE = Research Software Engineering). I’m speaking today about the importance of, and practicalities around, publishing your code in a peer-reviewed journal like JOSS or JORS.
2nd August
If you are a software developer then you better run and hide - I’ve joined the editorial board of the Journal of Open Source Software (JOSS) and will be pinging you for reviews soon. JOSS is a journal of the future - with a peer review process that is fully transparent (using Github issues) and designed to improve the quality of software submitted. I’ll be talking more about JOSS at the SeptembRSE conference.
12th July
Today I’m speaking about our latest paper “Giant Huang-Rhys Factor for Electron Capture by the Iodine Interstitial in Perovskite Solar Cells” at the 15th International conference on materials chemistry (MC15). For those that couldn’t attend you can find a recording of the same presentation here.
10th June
I’m pleased to say that our paper “Giant Huang-Rhys Factor for Electron Capture by the Iodine Interstitial in Perovskite Solar Cells” has been published open-access in the Journal of the American Chemical Society.
6th May
A pre-print for our new paper “Giant Huang-Rhys Factor for Electron Capture by the Iodine Interstitial in Perovskite Solar Cells” is available on arXiv. In this paper we analyse the quantum mechanics of carrier trapping at an abundant defect in the prototype hybrid perovskite “MAPI”. Our main finding is that there is large lattice relaxation after carrier capture, leading to a Huang-Rhys factor (a proxy for electron-phonon coupling) exceeding 300 and fast electron capture. This suggests that suppression of the large octahedral rotations associated with the lead-iodide cage is an important factor to enhance photovoltaic performance.
7th April
Next week (14/4) I’m speaking at the Institute of Physics conference “Lessons Learnt in Lockdown: Teaching computational physics in 2020 and beyond”. I’ll introduce the pedagogy used in Software Carpentry lessons, and reflect on a carpentry-based workshop I have delivered both in and out of lockdown, Python for Physicists. Software Carpentry takes inspiration from the world of open-source software, developing lesson materials collaboratively and making them available for anyone to re-use, adapt and extend. I dream of a future where most university education is developed and delivered in a similar way…
8th March
We’ve just released a new version of effmass with support for FHI-aims calculations. Thanks to Matthias Golomb for contributing the necessary code. Castep is next, watch this space. UPDATE: effmass 2.0.0 supports Vasp, Castep, FHI-aims and ASE. It also comes with a command line interface..
16th FebruaryWelcome to Kiran and Kishore, who are working with me as part of the Electrical Engineering Advanced Practice programme at Northumbria. They will be using the SMACT software package to screen for new spinel compounds.
17th JanuaryI’m now a full member of the Materials Chemistry Consortium. What does this mean? That I (and other member of NUPV) can apply for computer time on the Archer2 and Young supercomputers - let’s get diagonalising..
2020
1st DecemberWork with me! A funded PhD is available - for more information please see the Group page.
23rd NovemberI’m preparing to deliver my first online teaching session, and first time teaching as a faculty member. It’s a course I’m familiar with (Programming in Python, adapted from the Software Carpentry course), but I’m wondering how well the “live coding” approach will work: me talking + screenshare with the code I am typing + students’ jupyter notebook + chat window / website / other useful course materials seems a lot for a small laptop screen…
10th NovemberI’ll be delivering a seminar at the University of Oklahoma Centre for Quantum Research and Technology this Friday (13th November). I’ll be talking about nonparabolic effective mass, and the effect this has on the optical and transport properties of photovoltaic materials - the corresponding paper is here.
1st OctoberIt’s my first day back from maternity leave. I’m thinking about my strategy for the next three years, writing applications for computer time and (virtually) meeting with my new colleagues at Northumbria University. Pleased to be back on board.
31st JulyOur quick-start guide for first-principles modelling of point defects has been published in JPhys Energy. The paper is Open Access and available here.
1st JuneToday is my first official day as a Vice-Chancellor’s fellow at Northumbria University. I’m on maternity leave until October, but happy to stop thinking about baby Robin for a little while and attend the online induction events. With lots of events moving online it’s been easy for me to keep a toe in the academic waters.
12th MarchOur CarrierCapture.jl software has been accepted for publication with the Journal of Open Source Software. The accompanying paper can be found here.
17th MarchI have been awarded the Thomas Young Centre at Imperial prize: “An annual award to the student who has demonstrated the most important and innovative contribution to research in the Theory and Simulation of Materials”. A special thanks to the Walsh group post-docs who worked with and supported me through my PhD (including Jarvist Frost, Jonathan Skelton, Sunghyun Kim, Ji-Sang Park and Samantha Hood). I think the prize money should be spent on thousands of Lindt Lindor chocolates.
13th JanuaryI have been awarded the degree of Doctor of Philosophy! It’s been the most productive four years of my life, and very enjoyable to boot: a huge thanks to my supervisor Prof. Aron Walsh and his team at Imperial College London.
1st JanuaryI’m currently on maternity leave until October 2020 - wish me luck! 
2019
25th NovemberI’m happy to announce that I will be joining Northumbria University as a Vice-Chancellor’s fellow in the department of Mathematics, Physics and Electrical Engineering, and aligned with the EPSRC Centre for Doctoral Training in Renewable Energy Northeast Universities. I’m very excited to see what future research projects and collaborations will bring!
14th NovemberToday I’m teaching version control using Git at Imperial College London. It’s fully booked but you can follow the material yourself using the course webpage which is here and the slides which are here.
5th OctoberFrom the 5th October until the 9th of November I will be visiting the Laboratory for Materials and Structures at the Tokyo Institute of Technology. We hope to develop software for the high-throughput calculation of non-radiative recombination rates, and builds on the CarrierCapture software developed by the Walsh group at Imperial.
1st OctoberFrom the 5th of October 2019 until the 26th of January 2020 DotSpace will be exhibited at the Herbert Art Gallery and Museum, The Row Gallery and Leamington Spa Art Gallery and Museum as part of the Coventry Biennial. To accompany the exhibition I am developing a DotSpace web app (aka The Grain Generator) so that visitors can generate their own DotSpace picture - the web app can be found here. More information about the exhibition can be found here.