First-Principles Calculations on Structural, Electronic, and Optical Properties of 2H-CuAlO2

Li Ping Feng; Zheng Tang Liu; Qi Jun Liu

doi:10.4028/www.scientific.net/AMR.197-198.487

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 197-198First-Principles Calculations on Structural,...

First-Principles Calculations on Structural, Electronic, and Optical Properties of 2H-CuAlO₂

Abstract:

Structural, electronic and optical properties of 2H-CuAlO₂ were computed, using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT). The equilibrium lattice parameters, band structure, densities of states (DOS) and charge densities of 2H-CuAlO₂ have been obtained. The equilibrium lattice parameters, band structure and DOS are found to be in good agreement with the available experimental and calculational values. The charge densities and the chemical bonding of 2H-CuAlO₂ are analyzed, which show that bonding between Cu and O is mainly covalent due to Cu 3d and O 2p hybridization and that bonding between Al and O is mainly ionic. The complex dielectric function, refractive index and absorption coefficient of 2H-CuAlO₂ have been predicted. The calculated static dielectric constant and static refractive index of 2H-CuAlO₂ is 7.1 and 2.66, respectively.

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Advanced Materials Research (Volumes 197-198)

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487-490

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https://doi.org/10.4028/www.scientific.net/AMR.197-198.487

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Online since:

February 2011

Authors:

Li Ping Feng, Zheng Tang Liu, Qi Jun Liu

Keywords:

CuAlO₂, Electronic Property, First-Principle, Optical Property

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References

[1] J. P. Doumerc, C. Parent, J. C. Zhang. Less Common Met. Vol. 148 (1989), p.333.

Google Scholar

[2] X. Nie, S. Wei, and S. B. Zhang. Phys. Rev. Let., Vol. 88 (2002), pp.066405-1.

Google Scholar

[3] R. Laskowski, N. E. Christensen, P. Blaha, B. Palanivel, Phys. Rev. B Vol. 79 (2009), p.165209.

Google Scholar

[4] H. Yanagi, S. Inoue, K. Ueda, H. Kawazoe, J. Appl. Phys. Vol. 88 (2000), p.4159.

Google Scholar

[5] Q. J. Liu, Z. T. Liu, L. P. Feng, et al. Appl. Phys. Let., Vol. 97 (2010), p.141917.

Google Scholar

[6] B. U. Kőhler and M. Jansen. Zeitschrift fűr Kristallographie Vol. 165 (1983), p.313.

Google Scholar

[7] J. Robertson, P.W. Peacock, M. D. Towler, R. Needs. Thin Solid Films, Vol. 411 (2002), p.96.

Google Scholar

[8] J. P. Perdew, J. A. Chevary, S. H. Vosko, et al., Phys. Rev. B Vol. 46 (1992), p.6671.

Google Scholar

[9] S. Goedecker, M. Teter, J. Huetter, Phys. Rev. B Vol. 54 (1996), p.1703.

Google Scholar

[10] S. Boudin, C. Felser, F. Studer. Solid State Sciences Vol. 5 (2003), p.741.

Google Scholar

[11] V. Jayalakshmi, R. Murugan, B. Palanivel. J. Alloys & Comp. Vol. 388 (2005), p.19.

Google Scholar

[12] B. J. Ingram, T. O. Mason, R. Asahi, K. T. Park, et al. Phys. Rev. B. Vol. 64 (2001), p.155114.

Google Scholar