Effect of spin orbit coupling and Hubbard U on the electronic structure of IrO2

S. K. Panda, S. Bhowal, A. Delin, O. Eriksson, and I. Dasgupta
Phys. Rev. B 89, 155102 – Published 2 April 2014

Abstract

We have studied in detail the electronic structure of IrO2 including spin orbit coupling (SOC) and electron-electron interaction, both within the generalized gradient approximation plus Hubbard U (GGA+U) and GGA plus dynamical mean field theory (GGA+DMFT) approximations. Our calculations reveal that the Ir t2g states at the Fermi level largely retain the Jeff=12 character, suggesting that this complex spin orbit entangled state may be robust even in metallic IrO2. We have calculated the phase diagram for the ground state of IrO2 as a function of U and find a metal insulator transition that coincides with a magnetic phase change, where the effect of SOC is only to reduce the critical values of U necessary for the transition. We also find that dynamic correlations, as given by the GGA+DMFT calculations, tend to suppress the spin-splitting, yielding a Pauli paramagnetic metal for moderate values of the Hubbard U. Our calculated optical spectra and photoemission spectra including SOC are in good agreement with experiment, demonstrating the importance of SOC in IrO2.

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  • Received 4 December 2013
  • Revised 28 February 2014

DOI:https://doi.org/10.1103/PhysRevB.89.155102

©2014 American Physical Society

Authors & Affiliations

S. K. Panda1, S. Bhowal2, A. Delin3,4,5, O. Eriksson5, and I. Dasgupta1,2,*

  • 1Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India
  • 2Department of Solid State Physics, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India
  • 3Department of Materials and Nanophysics, School of Information and Communication Technology, Electrum 229, Royal Institute of Technology (KTH), SE-16440 Kista, Sweden
  • 4SeRC (Swedish e-Science Research Center), KTH, SE-10044 Stockholm, Sweden
  • 5Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala, Sweden

  • *Corresponding author: sspid@iacs.res.in

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Vol. 89, Iss. 15 — 15 April 2014

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