Journal
JOURNAL OF APPLIED PHYSICS
Volume 100, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2386967
Keywords
-
Categories
Ask authors/readers for more resources
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 epsilon(1)(0)similar or equal to 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 interaction, are demonstrated to be important for a better evaluation of the effective mass values and in the detailed structure of the frequency dependent complex dielectric function. (c) 2006 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available