TY - JOUR
T1 - Dynamical screening in La2CuO4
AU - Werner, Philipp
AU - Sakuma, Rei
AU - Nilsson, Fredrik
AU - Aryasetiawan, Ferdi
PY - 2015
Y1 - 2015
N2 - We show that the dynamical screening of the Coulomb interaction among Cu-d electrons in high-Tc cuprates is strong and that a proper treatment of this effect is essential for a consistent description of the electronic structure. In particular, we find that ab initio calculations for undoped La2CuO4 in the paramagnetic phase yield an insulator only if the frequency dependence of the Coulomb interaction and the interatomic interaction between p and d electrons are taken into account. We also identify a collective excitation in the screened interaction at 9 eV, which is rather localized on the copper site, and which is responsible for a satellite structure at energy -13 eV, located below the p bands.
AB - We show that the dynamical screening of the Coulomb interaction among Cu-d electrons in high-Tc cuprates is strong and that a proper treatment of this effect is essential for a consistent description of the electronic structure. In particular, we find that ab initio calculations for undoped La2CuO4 in the paramagnetic phase yield an insulator only if the frequency dependence of the Coulomb interaction and the interatomic interaction between p and d electrons are taken into account. We also identify a collective excitation in the screened interaction at 9 eV, which is rather localized on the copper site, and which is responsible for a satellite structure at energy -13 eV, located below the p bands.
UR - https://www.scopus.com/pages/publications/84926500461
U2 - 10.1103/PhysRevB.91.125142
DO - 10.1103/PhysRevB.91.125142
M3 - Article
SN - 1098-0121
VL - 91
JO - Physical Review B (Condensed Matter and Materials Physics)
JF - Physical Review B (Condensed Matter and Materials Physics)
IS - 12
M1 - 125142
ER -