Condensed Matter, abstract
cond-mat/0202454

From: David Vanderbilt <dhv@physics.rutgers.edu>
Date: Mon, 25 Feb 2002 22:02:07 GMT   (12kb)

First-principles study of structural, vibrational and lattice dielectric properties of hafnium oxide

Authors: Xinyuan Zhao, David Vanderbilt (Department of Physics and Astronomy, Rutgers University)
Comments: 4 pages, with 1 postscript figure embedded. Uses REVTEX and epsf macros. Also available at this http URL
Subj-class: Materials Science

Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The structures of low-pressure HfO2 polymorphs are carefully studied with both the local-density approximation (LDA) and the generalized gradient approximation (GGA). The fully relaxed structures obtained with either exchange-correlation scheme agree reasonably well with experiment, although LDA yields better overall agreement. After calculating the Born effective charge tensors and the force-constant matrices by finite-difference methods, the lattice dielectric susceptibility tensors for the three HfO2 phases are computed by decomposing the tensors into the contributions from individual infrared-active phonon modes.

Paper: PDF, or Other formats