2002/02/25 by Xinyuan Zhao, David Vanderbilt · 713 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Chemical physics #Chemistry #Condensed matter physics #Dielectric #Electronic and Structural Properties of Oxides #Ferroelectric and Negative Capacitance Devices #Hafnium #Lattice (music) #Materials science #Metallurgy #Optoelectronics #Oxide #Physics #Semiconductor materials and devices #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.65.233106
published in Physical review. B, Condensed matter 65(23) (American Physical Society) · 4 pages, with 1 postscript figure embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/zhao_hfo2/index.html
arxiv created 2002/02/25 · openalex publication_date 2002/06/13 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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. 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.