60 citations · 497 across the 20 of their papers we have counts for
20 papers
Defect induced d0 ferromagnetism in a ZnO grain boundary
S. Assa Aravindh, Udo Schwingenschloegl, Iman S. Roqan
Several experimental studies have referred to the grain boundary (GB) defect as the origin of the ferromagnetism in ZnO. However, the mechanism of this hypothesis has never been co…
Constrained-DFT method for accurate energy level alignment of metal/molecule interfaces
A. M. Souza, I. Rungger, C. D. Pemmaraju +2
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and cor…
Peculiarities of Spin Polarization Inversion at a Thiophene/Cobalt Interface
Xuhui Wang, Zhiyong Zhu, Aurelien Manchon +1
We perform ab-initio calculations to investigate the spin polarization at the interface between a thiophene molecule and cobalt substrate. We find that the reduced symmetry in the…
Electronic states and self-doping at a 45^o YBa2Cu3O7 grain boundary
U. Schwingenschloegl, C. Schuster
The charge redistribution at grain boundaries determines the applicability of high-Tc superconductors in electronic devices, because the transport across the grains can be hindered…
Quantitative calculations of charge carrier densities in the depletion layers at YBa2Cu3O7-x interfaces
U. Schwingenschloegl, C. Schuster
Charge redistribution at high-Tc superconductor interfaces and grain boundaries on the one hand is problematic for technological application. On the other hand, it gives rise to a…
Exponential decay of relaxation effects at LaAlO3/SrTiO3 heterointerfaces
U. Schwingenschloegl, C. Schuster
We study the decay of interface induced structural and electronic relaxation effects in epitaxial LaAlO3/SrTiO3 heterostructures. The results are based on first-principles band str…