TY - JOUR
T1 - Analysis of the optical conductivity for A2IrO3(A=Na, Li) from first principles
AU - Li, Ying
AU - Foyevtsova, Kateryna
AU - Jeschke, Harald O.
AU - Valentí, Roser
N1 - Publisher Copyright:
© 2015 American Physical Society.
PY - 2015/4/10
Y1 - 2015/4/10
N2 - 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 α-Li2IrO3 and discuss the similarities and differences with Na2IrO3.
AB - 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 α-Li2IrO3 and discuss the similarities and differences with Na2IrO3.
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U2 - 10.1103/PhysRevB.91.161101
DO - 10.1103/PhysRevB.91.161101
M3 - Article
AN - SCOPUS:84929190751
SN - 1098-0121
VL - 91
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
IS - 16
M1 - 161101
ER -