First-Principles Study on the Elastic and Electronic Properties of 2H-CuGaO₂

Abstract:

The structure, elastic and electronic properties of 2H-CuGaO₂ are calculated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory. The calculated equilibrium lattice parameters is in good agreement with experimental and reported values. The elastic coefficients, bulk, shear and Youngs modulus, Poissons ratio and elastic anisotropy ratio of 2H-CuGaO₂ were calculated. The electronic properties of 2H-CuGaO₂ have been calculated and the results show that 2H-CuGaO₂ has an indirect band gap.

• Periodical: Applied Mechanics and Materials (Volumes 446-447)
• Pages: 3-7
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.446-447.3
• Online since: November 2013
• Authors: Wen Ting Liu, Zheng Tang Liu
• Keywords: 2H-CuGaO₂, Density Functional Theory (DFT), Transparent Conducting Oxide

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