Physics – Condensed Matter – Materials Science
Scientific paper
2002-02-25
Physics
Condensed Matter
Materials Science
4 pages, with 1 postscript figure embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~d
Scientific paper
10.1103/PhysRevB.65.233106
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.
Vanderbilt David
Zhao Xinyuan
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