TY - JOUR
KW - paper
AU - J. Vidal
AU - Fabio Trani
AU - Fabien Bruneval
AU - M Marques
AU - Silvana Botti
AB - We use hybrid functionals and restricted self-consistent GW, state-of-the-art theoretical approaches for quasiparticle band structures, to study the electronic states of delafossite Cu(Al,In)O2, the first p-type and bipolar transparent conductive oxides. We show that a self-consistent GW approximation gives remarkably wider band gaps than all the other approaches used so far. Accounting for polaronic effects in the GW scheme we recover a very nice agreement with experiments. Furthermore, the modifications with respect to the Kohn-Sham bands are strongly k dependent, which makes questionable the common practice of using a scissor operator. Finally, our results support the view that the low energy structures found in optical experiments, and initially attributed to an indirect transition, are due to intrinsic defects in the samples.
BT - Phys. Rev. Lett.
DO - 10.1103/PhysRevLett.104.136401
N2 - We use hybrid functionals and restricted self-consistent GW, state-of-the-art theoretical approaches for quasiparticle band structures, to study the electronic states of delafossite Cu(Al,In)O2, the first p-type and bipolar transparent conductive oxides. We show that a self-consistent GW approximation gives remarkably wider band gaps than all the other approaches used so far. Accounting for polaronic effects in the GW scheme we recover a very nice agreement with experiments. Furthermore, the modifications with respect to the Kohn-Sham bands are strongly k dependent, which makes questionable the common practice of using a scissor operator. Finally, our results support the view that the low energy structures found in optical experiments, and initially attributed to an indirect transition, are due to intrinsic defects in the samples.
PY - 2010
T2 - Phys. Rev. Lett.
TI - Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides
UR - http://link.aps.org/doi/10.1103/PhysRevLett.104.136401
VL - 104, 136401
ER -