2001/08/29 by Xinyuan Zhao, David Vanderbilt · 5 citations
Earth and Planetary Sciences · Engineering · Materials Science · Physics and Astronomy · #Electronic and Structural Properties of Oxides #High-pressure geophysics and materials #Semiconductor materials and devices #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.65.075105
10 pages, with 4 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/zhao_zro2/index.html
arxiv created 2001/08/29 · openalex publication_date 2002/01/18 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29
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 ZrO2, 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 ZrO2 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 ZrO2 to replace SiO2 as the gate-dielectric material in modern integrated-circuit technology.