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Theoretical understanding of photon spectroscopies in correlated materials in and out of equilibrium

Nature Reviews Materials volume 3, pages 312–323 (2018)Cite this article

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Abstract

Photon-based spectroscopies have had a significant impact on both fundamental science and applications by providing an efficient approach to investigate the microscopic physics of materials. Together with the development of synchrotron X-ray techniques, theoretical understanding of the spectroscopies themselves and the underlying physics that they reveal has progressed through advances in numerical methods and scientific computing. In this Review, we provide an overview of theories for angle-resolved photoemission spectroscopy and resonant inelastic X-ray scattering applied to quantum materials. First, we discuss methods for studying equilibrium spectroscopies, including first-principles approaches, numerical many-body methods and a few analytical advances. Second, we assess the recent development of ultrafast techniques for out-of-equilibrium spectroscopies, from characterizing equilibrium properties to generating transient or metastable states, mainly from a theoretical point of view. Finally, we identify the main challenges and provide an outlook for the future direction of the field.

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Fig. 1: Theoretical evaluation of spectroscopies.
Fig. 2: Ab initio evaluation of the electronic structure.
Fig. 3: Feynman diagrams for RIXS processes and approximations.
Fig. 4: Theoretical simulations of RIXS highlighting various elementary excitations in cuprates.
Fig. 5: Accessing physics out of equilibrium.
Fig. 6: Pumped-induced Floquet physics.
Fig. 7: Non-equilibrium excitations and phase change.

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Acknowledgements

C.D.P., C.J., B.M. and T.P.D. acknowledge support from the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Contract No. DE-AC02-76SF00515. Y.W. is supported by a Postdoctoral Fellowship in Quantum Science from the Harvard–Max Planck Institute of Quantum Optics. M.C. is supported by the Flatiron Institute, a division of the Simons Foundation.

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Authors and Affiliations

  1. Department of Physics, Harvard University, Cambridge, MA, USA

    Yao Wang

  2. Center for Computational Quantum Physics, The Flatiron Institute, New York, NY, USA

    Martin Claassen

  3. Stanford Institute for Materials and Energy Sciences, SLAC National Laboratory and Stanford University, Menlo Park, CA, USA

    Chaitanya Das Pemmaraju, Chunjing Jia, Brian Moritz & Thomas P. Devereaux

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  1. Yao Wang
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  2. Martin Claassen
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All authors contributed to the discussion of content, researched data for the article and edited the manuscript prior to submission. C.D.P., C.J. and Y.W. wrote the Theoretical evaluation of equilibrium spectroscopies section. Y.W. and M.C. wrote the Non-equilibrium spectroscopy theory section. The introduction and conclusion were written by T.P.D., Y.W. and M.C.

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Correspondence to Thomas P. Devereaux.

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Wang, Y., Claassen, M., Pemmaraju, C.D. et al. Theoretical understanding of photon spectroscopies in correlated materials in and out of equilibrium. Nat Rev Mater 3, 312–323 (2018). https://doi.org/10.1038/s41578-018-0046-3

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