Analysis of the optical conductivity for A(2)IrO(3) (A = Na, Li) from first principles

作者：Li Ying^*; Foyevtsova Kateryna; Jeschke Harald O; Valenti Roser

来源：Physical Review B, 2015, 91(16): 161101.

DOI：10.1103/PhysRevB.91.161101

We present results for the optical conductivity of Na2IrO3 within density functional theory by including spin-orbit and correlation effects as implemented in the generalized gradient approximation. We identify the various interband transitions and show that the underlying quasimolecular-orbital nature of the electronic structure in Na2IrO3 translates into distinct features in the optical conductivity. Most importantly, the parity of the quasimolecular orbitals appears to be the main factor in determining strong and weak optical transitions. We also present optical conductivity calculations for alpha-Li2IrO3 and discuss the similarities and differences with Na2IrO3.

• 出版日期2015-4-10