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Band-Mott mixing in transition metal compounds with embedded-DMFT method and beyond

ORAL · Invited

Abstract

The exact solutions of the uniform electron gas problem by variational diagrammatic Monte Carlo method at metallic densities [1,2] gave us new insights into the screening in solids and show that in metallic solids the short-range interaction point of view is most appropriate for fast convergence towards the exact solution. This gives us a new understanding of why embedding through the Dynamical Mean Field Theory (DMFT) has been so successful in describing numerous correlated solids. In this talk, I will also show several examples of DFT+embedded DMFT functional predictions verified experimentally, including prediction of electron-phonon coupling in FeSe[3,4] and band-Mott gaps mixing in polar magnets with giant magnetoelectric coupling TMo3O8[7]. I will discuss the feedback effect of incoherent spectra on structural properties of solids, their phonon spectra, as well as electron-phonon coupling[3,4]. I will compare and contrast performance and predictive power of eDMFT with other post-DFT ab-initio methods [5,6], such as GW and hybrid DFT's. Finally, I will discuss the combination of eDMFT with diagrammatic Monte Carlo method that should show rapid convergence with perturbation order in correlated solids.

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Publication: [1] A combined variational and diagrammatic quantum Monte Carlo approach to the many-electron problem, Kun Chen and Kristjan Haule, Nature Communications, 10, 3725, 2019. <br>[2] Single-particle excitations in the uniform electron gas by diagrammatic Monte Carlo, Kristjan Haule and Kun Chen, Scientific Reports, 12:2294, 2022. <br>[3] Strong pressure-dependent electron-phonon coupling in FeSe, Subhasish Mandal, R. E. Cohen, and K. Haule, Phys. Rev. B 89, 220502(R) (2014).<br>[4] Femtosecond electron-phonon lock-in by photoemission and x-ray free-electron laser, Gerber S, Z.X.Shen, et.al., Science 357, 6346 (2017).<br>[5] Electronic correlation in nearly free electron metals with beyond-DFT methods, Subhasish Mandal, Kristjan Haule, Karin M. Rabe, and David Vanderbilt. npj Computational Materials 8, 181 (2022).<br>[6] Systematic beyond-DFT study of binary transition metal oxides, S Mandal, K Haule, K.M Rabe, D Vanderbilt, npj Computational Materials 5, 1 (2019).<br>[7] Band-Mott mixing hybridizes the gap in Fe2Mo3O8, K. Park, G. L. Pascut, G. Khanal, M. O. Yokosuk, Xianghan Xu, Bin Gao, M. J. Gutmann, A. P. Litvinchuk, V. Kiryukhin, S. -W. Cheong, D. Vanderbilt, K. Haule, and J. L. Musfeldt, Phys. Rev. B 104, 195143 (2021)

Presenters

  • Kristjan Haule

    Rutgers University, Rutgers University, USA

Authors

  • Kristjan Haule

    Rutgers University, Rutgers University, USA