Add to ORKGWe present a density-functional-theory analysis of crystalline and amorphous Zn- and Sn-based oxide systems which focuses on the electronic defect states within the band gap. A comparison of these electronic levels reveals that the hybrid functionals PBE0, HSE06, or B3LYP agree with a self-interaction corrected (SIC) local-density-approximation functional on occupied defect levels when similar treatments of the self-interaction are considered. However, for unoccupied levels, the hybrid functionals and the SIC approach lead to very different predictions. We show that a prerequisite for the determination of the energetic position of subgap states in these oxides is that a functional needs to predict correctly the electronic band structure ove...
Recent first-principles studies of point defects in ZnO are reviewed with a focus on native defects....
We present a density functional theory analysis of stoichiometric and nonstoichiometric, crystalline...
Density functional theory calculations are used to investigate the structure and binding energies of...
We present a density-functional-theory analysis of crystalline and amorphous Zn- and Sn-based oxide ...
We present a density-functional theory analysis of stoichiometric and nonstoichiometric crystalline ...
Crystalline and amorphous zinc-tin-oxide phases (c- and a-ZTO) are analyzed using density functional...
Density-functional theory (DFT) calculations of intrinsic point defect properties in zinc oxide were...
THESIS 9608In this work, the crystal and electronic structures of defects and impurities in ZnO and ...
We present a first-principles density functional theory study of doped ZnO with focus on its applica...
p. 1-6In this work, we use density functional theory to investigate the influence of semilocal excha...
Self-compensation, the tendency of a crystal to lower its energy by forming point defects to counter...
Self-compensation, the tendency of a crystal to lower its energy by forming point defects to counter...
The present dissertation deals with the modeling of zinc oxide on the atomic scale employing both qu...
A consistent and accurate calculation of the electronic levels of defects in insulators is still dif...
The development of new exchange-correlation functionals within density functional theory means that ...
Recent first-principles studies of point defects in ZnO are reviewed with a focus on native defects....
We present a density functional theory analysis of stoichiometric and nonstoichiometric, crystalline...
Density functional theory calculations are used to investigate the structure and binding energies of...
We present a density-functional-theory analysis of crystalline and amorphous Zn- and Sn-based oxide ...
We present a density-functional theory analysis of stoichiometric and nonstoichiometric crystalline ...
Crystalline and amorphous zinc-tin-oxide phases (c- and a-ZTO) are analyzed using density functional...
Density-functional theory (DFT) calculations of intrinsic point defect properties in zinc oxide were...
THESIS 9608In this work, the crystal and electronic structures of defects and impurities in ZnO and ...
We present a first-principles density functional theory study of doped ZnO with focus on its applica...
p. 1-6In this work, we use density functional theory to investigate the influence of semilocal excha...
Self-compensation, the tendency of a crystal to lower its energy by forming point defects to counter...
Self-compensation, the tendency of a crystal to lower its energy by forming point defects to counter...
The present dissertation deals with the modeling of zinc oxide on the atomic scale employing both qu...
A consistent and accurate calculation of the electronic levels of defects in insulators is still dif...
The development of new exchange-correlation functionals within density functional theory means that ...
Recent first-principles studies of point defects in ZnO are reviewed with a focus on native defects....
We present a density functional theory analysis of stoichiometric and nonstoichiometric, crystalline...
Density functional theory calculations are used to investigate the structure and binding energies of...