Research Fellow in Computational Quantum Materials Research - School of Chemistry - 99146 - Grade 7

Position Details

School of Chemistry, College of Engineering and Physical Sciences

Location: University of Birmingham, Edgbaston, Birmingham UK

Full time starting salary is normally in the range £32,348 to £42,155, with potential progression once in post to £44,737

Grade 7

Full Time, Fixed Term contract up to May 2025

Closing date: 26th October 2022

Background

This three-year postdoctoral research position is available for candidates with expertise in computational materials research. An emerging challenge at the forefront of quantum materials research is the complexity induced by the possibility of correlated structural disorder. Here, we project aims to understand the role of correlated structural disorder in quantum materials and establish its relationship with their exotic magnetic properties.

Our goal is not just to understand a few target materials, but develop the strategy to understand this class of materials. Inspired by the ab initio random structure searching (AIRSS) technique, we will develop a high-throughput framework for predicting the magnetic structure of the materials found in the project using random search and our in-house Matador code to capture both the structural and magnetic disorder present. Once the structure is known, these magnetic configurations will be further explored using more advanced techniques available in the Morris group ( e.g . many-body perturbation theory, time-dependent DFT and dynamical-mean field theory) developing model Hamiltonians to describe the behaviour of the experimentally synethsised materials.

This three-year position will form part of an interdisciplinary team, funded through the Leverhulme Research Project Grant Unravelling Correlated Disorder in Quantum Material and based in the School of Chemistry at the University of Birmingham, working with computational modellers in the School of Metallurgy and Materials and experimental condensed matter physicists at the ISIS Neutron and Muon Source.

We welcome applications from ambitious researchers with the skills to contribute to delivering these project goals.

Role Summary

This role involves:

• Working within the project team for the Leverhulme Research Project on Unravelling Correlated Disorder in Quantum Materials .
• Leading computational materials research to develop the theoretical basis to understand average and local structure-property relationships in a range of magnetic materials, including designing and interpreting single-crystal inelastic and diffuse scattering studies of crystalline magnets ( e.g. , transitional metal oxides, coordination frameworks, mineral materials) with correlated disorders.
• Working across the discipline boundaries of materials chemistry and physics, experiment and theory with the support of the wider project team.

Main Duties

You will develop the research objectives of the Leverhulme Research Project by:

• Applying your knowledge and expertise to develop new intellectual understanding of correlated disorder in magnetic materials.
• Designing and implementing computational methods for materials structure and property prediction.
• Contributing to the design and proposal of experiments at central facilities.
• Collecting, analysing and interpreting neutron and X-ray scattering data to understand local structure-property relationships in magnetic materials.
• Facilitating the exchange of ideas and project development through regularly reporting results to the project team.
• Disseminating research outputs by preparing high-quality publications and delivering research seminars and conference presentations.
• Supervising students on research-related work and providing guidance to PhD students working alongside the project team.
• Undertaking administration arising from the research project and dealing with problems that may affect the achievement of research objectives and deadlines.
• Contributing to School research-related activities and research-related administration in the group of Dr Lucy Clark.
• Promoting and valuing equality and diversity, acting as a role model and fostering an inclusive working culture.

Person Specification

Essential Criteria

• A first degree in a physical sciences subject followed by a doctoral level degree in a related subject or equivalent experience.
• Expertise in the use of density-functional theory, for, for example, crystal structure prediction, lattice dynamics and/or electronic structure calculations of solids.
• Enthusiasm for mixing-and-matching existing codes to create new computational frameworks. To this end experience of coding and/or scripting is advantageous.
• Interest in expoliting the largest (Tier 1) and regional (Tier 2) UK supercomputers for this project.
• A demonstrable track record of high-quality written research work and commitment to research excellence.
• The ability to communicate complex information clearly to diverse audiences.
• A demonstrable ability to contribute to the planning and organising of research-both independently and as part of a team-and a clear willingness to work as part of an interdisciplinary research team.
• A dedicated committment to the active promotion of diversity, equality and inclusivity within the team and in the wider workplace.

Desirable Criteria

• Experience of working in an interdisciplinary team, for example, providing a theoretical basis to understand and interpret experimental data.
• High-level coding experience ( e.g. Python, C, Fortran).
• Experience in modelling interactions in ordered and/or disordered magnetic materials using spin-polarized DFT.
• Experience beyond standard Kohn-Sham DFT methods, for example, using hybrid functionals ( e.g. HSE), meta-GGAs ( e.g RSCAN), Hubbard U and dynamical mean-field theory.
• Experience in Monte-Carlo computational methods.
• Previous postdoctoral experience.

Informal enquires to Parmela Sondhi, email: P.Sondhi@bham.ac.uk

Valuing excellence, sustaining investment

We value diversity and inclusion at the University of Birmingham and welcome applications from all sections of the community and are open to discussions around all forms of flexible working .