First-principles calculations of the structural and electronic properties of the cubic CaZrO3 (001) surfaces

Article ID	Journal	Published Year	Pages	File Type
5422544	Surface Science	2013	8 Pages	PDF

Abstract

âº Structural and electronic properties of two surfaces of CaZrO3 were calculated. âº The CaO surface was shown to be energetically more favorable. âº Comparison with other cubic perovskites is presented.

Keywords

Perovskites Surface energy Electronic properties Ab initio calculations

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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First-principles calculations of the structural and electronic properties of the cubic CaZrO3 (001) surfaces

Authors

M.G. Brik, C.-G. Ma, V. Krasnenko,