Interface energies of (100)_{YSZ} and (111)_{YSZ} epitaxial islands on (0001)_{alpha-Al_2O_3} substrates from first principles

Abstract

We present an ab initio study of the interface energies of cubic yttria-stabilized zirconia (YSZ) epitaxial layers on a (0001)_{alpha-Al_2O_3} substrate. The interfaces are modelled using a supercell geometry and the calculations are carried out in the framework of density-functional theory (DFT) and the local-density approximation (LDA) using the projector-augmented-wave (PAW) pseudopotential approach. Our calculations clearly demonstrate that the (111)_{YSZ} || (0001)_{alpha-Al_2O_3} interface energy is lower than that of (100)_{YSZ} || (0001)_{alpha-Al_2O_3}. This result is central to understanding the behaviour of YSZ thin solid film islanding on (0001)_{alpha-Al_2O_3} substrates, either flat or in presence of defects.

25 pages, 5 figures, 10 tables, submitted to Physical Review B

References in corpus (3)

• Surface Effects on Oxide Heterostructures
• Morphological instabilities of a thin film on a Penrose lattice: a Monte Carlo study
• Comparison between models of insulator and semiconductor thin films islanding

Cited by in corpus (1)

• Binding of an oxide layer to a metal: the case of Ti(10-10)/TiO2(100)