First-principles study of structural, vibrational, and lattice dielectric properties of hafnium oxide
Xinyuan Zhao,David Vanderbilt +1 more
TL;DR: In this paper, the dielectric susceptibility tensors for the three low-pressure phases of the zone-center phonon modes were investigated with both local density approximation (LDA) and generalized gradient approximation (GDA).
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Abstract: Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of ${\mathrm{HfO}}_{2}$ have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The structures of low-pressure ${\mathrm{HfO}}_{2}$ 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 ${\mathrm{HfO}}_{2}$ phases are computed by decomposing the tensors into the contributions from individual infrared-active phonon modes.
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Citations
Structure evolution, bandgap, and dielectric function in La-doped hafnium oxide thin layer subjected to swift Xe ion irradiation
Elena I. Suvorova,Oleg V. Uvarov,Natalya A. Arkharova,A. D. Ibrayeva,Vladimir A. Skuratov,Philippe A. Buffat +5 more
TL;DR: In this paper, high-resolution transmission electron microscopy, electron diffraction, and electron energy-loss spectroscopy provided information on the structural evolution, dielectric function, and bandgap values of nanocrystalline 10 nm thick lanthanum doped hafnia (La:HfO2) layers in TiN/La HfO 2/TiN/SiO2/Si irradiated with 24, 46, 72, and 160 MeV (0.2-1.2
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Highly red luminescent stabilized tetragonal rare earth-doped HfO2 crystalline ceramics prepared by sol-gel
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Effect of Al and Y incorporation on the structure of HfO2
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TL;DR: In this article, the structural changes in HfO2 thin films upon Y and Al incorporation were investigated by transmission electron diffraction, where the local coordination symmetries of the Hf atoms in the films were revealed by the profile of the oxygen K-edge measured in the electron energy loss spectroscopy (EELS).
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