Doctoral student in computational materials design: carbon- and oxygen-based conductors

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Testo originale dell'annuncio (in inglese)

Can you make a metal out of carbon and oxygen? The world is electrifying at an ever-increasing pace, driving up demand for metals extracted at high environmental and geopolitical cost. Imagine instead that metal-like electronic materials could be built from two of the most abundant elements on Earth. Creating that possibility is the ambition of this project, and we are looking for a doctoral student to lead its theoretical side. We have predicted that stacks of planar oxocarbon radical anions – reactive molecules carrying both charge and unpaired electrons – should behave as one-dimensional metals, and potentially as superconductors. The first member of this family has now been synthesized, and its measured structure matches the prediction. Your task will be to find the rest of the family. About the project In recent work ( open access, Angew. Chem. Int. Ed. 2025 ) we showed that in potassium rhodizonate, K3C6O6, triply charged C6O63− radical anions stack face-to-face at perfectly equidistant spacing. This is a rare structural motif you will not see in textbooks, and one that may signal electronic transport. K3C6O6 has now been synthesized at Chalmers, and synchrotron powder X-ray diffraction confirms the predicted structure. Rhodizonate can be made from inositol, a non-toxic plant-derived carbohydrate, and crystallized with earth-abundant potassium, both renewable and unusual. As the theory doctoral student on the project, you will: Use crystal-structure prediction algorithms together with periodic Density Functional Theory to search for stable Xn(C6O6)m phases across a range of counterions. Rank candidates by thermodynamic and dynamic stability and quantify the descriptors that decide transport: band dispersion, density of states, stacking distance, and susceptibility to charge ordering and distortion. Collaborate closely with researchers performing synthesis and characterization. Work towards developing chemical design rules for new classes of conducting materials. Depending on your interests and how the project develops, there is room to push further: electron–phonon coupling and superconductivity, magnetic behavior in the high-spin-density limit, or transport modelling beyond band theory. The theory–experiment loop is important to this project. A structure you predict can be attempted in a laboratory in the same department, and you will see the diffraction pattern that tells you whether you were right. Who we are looking forFormal requirements A candidate who has completed (or is on track to complete) a master’s degree or an equivalent advanced program corresponding to at least 240 higher education credits in a relevant field - such as chemistry, materials science, or physics, with a strong foundation in quantum chemistry or computational condensed matter physics.* Strong written and verbal communication skills in English *Note for U.S. applicants: A European MSc is roughly equivalent to completing a graduate-level degree or sufficient graduate coursework and research experience after the bachelor’s degree. What we actually require: You have already run electronic-structure calculations yourself. Not only read about them, but set them up, run them, watched them fail, fixed them, and interpreted the output. You are comfortable on the Linux command line, on HPC clusters, and with scripting (Python or equivalent). You have the independence, and the stubbornness, to pursue a challenging goal for several years. Meritorious qualifications: Periodic DFT on solids, with VASP, Quantum ESPRESSO, CP2K, or similar. Knowledge of band structures, densities of states, phonons. Molecular quantum chemistry, with ORCA, PySCF, or similiar; and correlated wavefunction methods. Electron–phonon coupling, electronic transport, or magnetism in solids. Molecular orbital theory and an interest in chemical bonding Inorganic-, organic- and materials chemistry coursework Experience of working alongside experimentalists, or with experim