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- W2046491854 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$_{2g}$ states at the Fermi level largely retain the J$_{rm eff}$ = $frac{1}{2}$ 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$_2$." @default.
- W2046491854 created "2016-06-24" @default.
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- W2046491854 date "2014-04-02" @default.
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- W2046491854 title "Effect of spin orbit coupling and Hubbard<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>U</mml:mi></mml:math>on the electronic structure of IrO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>" @default.
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- W2046491854 doi "https://doi.org/10.1103/physrevb.89.155102" @default.
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