TY - JOUR
T1 - Doping and defects in YBa2Cu3O7: Results from hybrid density functional theory
AU - Schwingenschlögl, Udo
AU - Schuster, Cosima
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2012/6/22
Y1 - 2012/6/22
N2 - Modified orbital occupation and inhomogeneous charge distribution in high-Tc oxide compounds due to doping and/or defects play a huge role for the material properties. To establish insight into the charge redistribution, we address metallic YBa2Cu3O7 in two prototypical configurations: Ca doped (hole doping) and O deficient (electron doping). By means of first principles calculations for fully relaxed structures, we evaluate the orbital occupations. We find that the change of the charge density, in particular in the CuO2 planes, shows a complex spatial pattern instead of the expected uniform (de-)population of the valence states.
AB - Modified orbital occupation and inhomogeneous charge distribution in high-Tc oxide compounds due to doping and/or defects play a huge role for the material properties. To establish insight into the charge redistribution, we address metallic YBa2Cu3O7 in two prototypical configurations: Ca doped (hole doping) and O deficient (electron doping). By means of first principles calculations for fully relaxed structures, we evaluate the orbital occupations. We find that the change of the charge density, in particular in the CuO2 planes, shows a complex spatial pattern instead of the expected uniform (de-)population of the valence states.
UR - http://hdl.handle.net/10754/315684
UR - http://scitation.aip.org/content/aip/journal/apl/100/25/10.1063/1.4729892
UR - http://www.scopus.com/inward/record.url?scp=84863312029&partnerID=8YFLogxK
U2 - 10.1063/1.4729892
DO - 10.1063/1.4729892
M3 - Article
SN - 0003-6951
VL - 100
SP - 253111
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 25
ER -