The Effect of the Environment on alpha-Al2O3 (0001) Surface Structures
Xiao-Gang Wang, Anne Chaka, Matthias Scheffler
Abstract
We report that calculating the Gibbs free energy of the alpha-Al2O3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with experimental observations. Using density-functional theory we find that even under conditions of high oxygen partial pressure, the metal terminated surface is surprisingly stable. An oxygen terminated alpha-Al2O3 (0001) surface becomes stable only if hydrogen is present on the surface. In addition, including hydrogen on the surface resolves discrepancies between previous theoretical work and experimental results with respect to the magnitude and direction of surface relaxations.
Create a lesson
Related papers
From picometre displacements to a three-dimensional lattice gas of polar skyrmions
Joohee Bang, Nives Strkalj, Hugo Aramberri et al.
Coherent and Incoherent Time-Resolved Diffuse Scattering Intensity from First Principles
Matteo Furci, Giovanni Marini, Stefano Mocatti et al.
VoroTypes: automated enumeration of Voronoi cell topologies for structural identification of complex crystals in atomistic simulations
Emanuel A. Lazar, Chris H. Rycroft
Large in-plane optical anisotropy in epitaxial CrN(113) films
Duc V. Dinh, Frank Peiris, Oliver Brandt
Coexistence of Altermagnetic and Compensated Ferrimagnetic Motifs in a Noncollinear Multiferroic
Vikrant Chaudhary, Fu Li, Hui Liu et al.
Low magnon damping of a EuSe film down to millikelvin temperatures
Rostyslav O. Serha, Jan Hofer, Khrystyna O. Levchenko et al.