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
Preparation and ablation behavior of HfC-SiC co-deposited coatings with different proportions
TL;DR: In this paper, the phase composition, microstructure, and ablation behavior of HfC-SiC coating with different phase proportions were investigated, and the coating with HfCl4-MTS-CH4-H2-Ar was designed and successfully prepared by low pressure chemical vapor co-deposition under the guidance of thermodynamic calculations.
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Changes in the structure of an atomic-layer-deposited HfO2 film on a GaAs (100) substrate as a function of postannealing temperature
C. Y. Kim,Sang Wan Cho,M.-H. Cho,Kwun-Bum Chung,Dong Chan Suh,D.-H. Ko,Chee-Hong An,H. Kim,Han-Young Lee +8 more
TL;DR: In this article, the effects of postannealing temperature on the crystal structure and energy band gap (Eg) values of atomic-layer-deposited HfO2 films grown on a GaAs (100) substrate were investigated.
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Extended Scalability of HfON/SiON Gate Stack Down to 0.57 nm Equivalent Oxide Thickness with High Carrier Mobility by Post-Deposition Annealing
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Dielectric properties of two phases of crystalline lutetium oxide
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Structural and compositional investigation of yttrium-doped HfO2 films epitaxially grown on Si (111)
Z. K. Yang,W.C. Lee,Y. J. Lee,P. Chang,M. L. Huang,Minghwei Hong,K. L. Yu,M.-T. Tang,B.-H. Lin,C.-H. Hsu,J. Kwo +10 more
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