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First-principles calculations for the surface termination of Li2TiO3(0 0 1) surfaces

Authors
Journal
Journal of Nuclear Materials
0022-3115
Publisher
Elsevier
Volume
442
Identifiers
DOI: 10.1016/j.jnucmat.2013.02.058

Abstract

Abstract Various possible terminations of stoichiometric Li2TiO3(001) surfaces were investigated using density functional theory within the generalized gradient approximation. Results show that cutting the Li layer is the only way to obtain a stable Li2TiO3(001) surface in a stoichiometric condition. Analysis of lithium defect formation energies in the surface region revealed that the lithium concentration on the top layer is easily changed, although the surface terminated by one-half of the stoichiometric lithium ions is the most favorable. The variation in lithium ion configurations has a limited impact on the surface energy.

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