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We present results for the optical conductivity of Na2IrO3 within densityfunctional theory by including spin-orbit (SO) and correlation effects (U) asimplemented in GGA+SO+U. We identify the various interband transitions and showthat the underlying quasi-molecular-orbital nature of the electronic structurein Na2IrO3 translates into distinct features in the optical conductivity. Mostimportantly, the parity of the quasi-molecular orbitals appears to be the mainfactor in determining strong and weak optical transitions. We also presentoptical conductivity calculations for Li2IrO3 and discuss the similarities anddifferences with Na2IrO3.

Analysis of the optical conductivity for A2IrO3 (A = Na, Li) from first principles