Effect of spin orbit coupling and Hubbard $U$ on the electronic structure of IrO$_2$

S. K. Panda; S. Bhowal; A. Delin; O. Eriksson; I. Dasgupta

doi:10.1103/PhysRevB.89.155102

paper

Effect of spin orbit coupling and Hubbard $U$ on the electronic structure of IrO $_{2}$

arXiv:1404.5991 · doi:10.1103/PhysRevB.89.155102

Abstract

We have studied in detail the electronic structure of IrO $_{2}$ including spin-orbit coupling (SOC) and electron-electron interaction, both within the GGA+U and GGA+DMFT approximations. Our calculations reveal that the Ir t $_{2 g}$ states at the Fermi level largely retain the J $_{eff}$ = $\frac{1}{2}$ character, suggesting that this complex spin-orbit entangled state may be robust even in metallic IrO $_{2}$ . We have calculated the phase diagram for the ground state of IrO $_{2}$ 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 IrO $_{2}$ .

Effect of spin orbit coupling and Hubbard $U$ on the electronic structure of IrO $_{2}$

Abstract

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Cited by in corpus (3)

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

Abstract

References in corpus (7)

Cited by in corpus (3)

Effect of spin orbit coupling and Hubbard $U$ on the electronic structure of IrO $_{2}$