Year: 2002
Type: article
Abstract: We have performed a first-principles study of the structural and vibrational properties of the three low-pressure (cubic, tetragonal, and especially monoclinic) phases of ${\mathrm{ZrO}}_{2},$ with special attention to the computation of the zone-center phonon modes and related dielectric properties. The calculations have been carried out within the local-density approximation using ultrasoft pseudopotentials and a plane-wave basis. The fully relaxed structural parameters are found to be in excellent agreement with experimental data and with previous theoretical work. The total-energy calculations correctly reproduce the energetics of the ${\mathrm{ZrO}}_{2}$ phases, and the calculated zone-center phonon frequencies yield good agreement with the infrared and Raman experimental frequencies in the monoclinic phase. The Born effective charge tensors are computed and, together with the mode eigenvectors, used to decompose the lattice dielectric susceptibility tensor into contributions arising from individual infrared-active phonon modes. This work has been partially motivated by the potential for ${\mathrm{ZrO}}_{2}$ to replace ${\mathrm{SiO}}_{2}$ as the gate-dielectric material in modern integrated-circuit technology.
Authors: Xinyuan Zhao, David Vanderbilt
Institution: Rutgers, The State University of New Jersey
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
Funder: National Science Foundation
OpenAlex ID: W1968406658