Electronic Structure of Delafossite Oxides

Delafossite-oxides, while relatively-little studied to date, show enormous promise for exploring new physics governing the interplay of itinerant and correlated electrons in solids. Existing measurements reveal these compounds to host a particularly wide array of intriguing materials properties, from ultra-high conductivity [1,2] to unconventional magnetism [3], and the potential to host strongly spin-orbit coupled states at their surfaces and interfaces [4]. In this project, you will work in MPI-CPFS Dresden to perform density-functional theory calculations of the bulk and surface electronic structure of delafossite oxides. You will investigate the link between subtle structural modifications and the change of electronic properties. You will also compare your calculations to experimental measurements of the electronic structure of delafossites that you will acquire using angle-resolved photoemission spectroscopy performed at synchrotron light sources and using a state-of-the-art laboratory set-up in St Andrews. Through this, you will aim to uncover the key properties of the band structure, fermiology, and many-body interactions underpinning the unique electronic properties of this emerging family of transition-metal oxide compounds.

This project would suit a theoretically-motivated student who is also interested in performing experiments and advanced data analysis. You will spend part of your time performing research in MPI-CPFS Dresden, part in St Andrews, and will also undertake experiments at national and international facilities. Thus, a willingness to travel is an essential prerequisite.

Experimental ARPES measurements (left) and density-functional theory calculations (right) of the Fermi surface of PtCoO2, showing excellent agreement (centre) [adapted from Science Advances 1 (2015) 1500692].
[1] P. Kushwaha, V. Sunko, P.J.W. Moll, L. Bawden, J.M. Riley, N. Nandi, H. Rosner, M.P. Schmidt, F. Arnold, E. Hassinger, T.K. Kim, M. Hoesch, A.P. Mackenzie, and P.D.C. King
Nearly free electrons in a 5d delafossite oxide metal
Science Advances 1, 1500692 (2015)
[2] P.J.W. Moll, P. Kushwaha, N. Nandi, B. Schmidt, A.P. Mackenzie
Evidence for hydrodynamic electron flow in PdCoO2
Science 351, 1061 (2016)
[3] J.M. Ok, Y.J. Jo, K. Kim, T. Shishidou, E.S. Choi, H.-J. Noh, T. Oguchi, B.I. Min, and J.S. Kim
Quantum Oscillations of the Metallic Triangular-Lattice Antiferromagnet PdCrO2
Phys. Rev. Lett. 111, 176405 (2013)
[4] V. Sunko, H. Rosner, P. Kushwaha, L. Bawden, O.J. Clark, J.M. Riley, D. Kasinathan, M.W. Haverkort, T.K. Kim, M. Hoesch, J. Fujii, I. Vobornik, A.P. Mackenzie, and P.D.C. King
Maximal Rashba-like spin splitting via kinetic-energy-coupled inversion-symmetry breaking
Nature 549, 492 (2017)

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