Computational Materials Science, ( ISI ), Volume (29), Year (2004-3) , Pages (138-144)

Title : First – principles study of structural, dynamical, and dielectric properties of K- Al2 O3 ( First – principles study of structural, dynamical, and dielectric properties of K- Al2 O3 )

Authors: Mohammad Hosseini ,

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Abstract

We have performed a first-principles study of the structural, dynamical, and dielectric properties of j-Al2O3. The relaxed structural parameters are found to be in excellent agreement with experimental data. Using density-functional perturbation theory, we obtain the Born effective charge tensors, the phonon frequencies at the center of the Brillouin zone, and the electronic and static dielectric permittivity tensors of j-Al2O3. Using our calculated results of j-Al2O3,together with the previous theoretical results of a-Al2O3 and available experimental data of amorphous Al2O3, we demonstrate the coordination dependence of ionic contribution to static dielectric constant of Al2O3.

Keywords

, PACS: 77.22.)d; 63.20.)e; 61.66.)f Keywords: j, Al2O3; Density, functional theory; Dielectric permittivity tensors; Gate, dielectric