Structural, electronic, and optical properties of ZrO2 from ab initio calculations

By Joelson Cott Garcia, L. Scolfaro, A. Lino, V. Freire, G. A. Farias, C. Silva, H. Alves, S. Rodrigues, E. F. Silva. 2006

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Structural, electronic, and optical properties for the cubic, tetragonal, and monoclinic crystalline phases of ZrO2, as derived from ab initio full-relativistic calculations, are presented. The electronic structure calculations were carried out by means of the all-electron full-potential linear augmented plane wave method, within the framework of the density functional theory and the local density approximation. The calculated carrier effective masses are shown to be highly anisotropic. The results obtained for the real and imaginary parts of the dielectric function, the reflectivity, and the refraction index show good agreement with the available experimental results. In order to obtain the static dielectric constant of ZrO2, we added to the electronic part the optical phonon contribution, which leads to values of ϵ1(0)≃29.5,26.2,21.9, respectively, along the xx, yy, and zz directions, for the monoclinic phase, in excellent accordance with experiment. Relativistic effects, including the spin-orbit intera...

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/bb2d32f29cdbd5b103ba4ee4d867218cb99dc95f