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
Metastable polar orthorhombic local structure of hydrothermally grown HfO2 nanocrystals
Guan-Wen Liu,Wasif Zaheer,Luis Carrillo,Sarbajit Banerjee +3 more
TL;DR: Hydrothermally grown HfO2 nanocrystals exhibit a metastable polar orthorhombic local structure, demonstrating the sensitivity of ultra-small nanocrystals to surface stresses and polarization, and expanding the landscape of accessible crystal structures for binary transition-metal oxides.
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Computing accurate solutions to the Kohn-Sham problem quickly in real space
Grady Lynn Schofield
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Defect energetics of cubic hafnia from quantum Monte Carlo simulations
TL;DR: In this article, the electronic properties of oxygen vacancies and nitrogen substitution in cubic HfO$_2$ using first principles calculations based on density functional theory (DFT) and many-body diffusion Monte Carlo (DMC) methods were investigated.
1
Dosimetric characterization for optimum concentration in rare earth doped hafnium oxide nanophosphors for medical radiotherapy applications
TL;DR: In this paper , rare earth (RE) doped HfO 2 nanoparticles were used as potential thermoluminescence (TL) dosimeter for radiation therapy dosimetry, and the results obtained in this work show that the Eu 3+ (7.5 mol%) satisfies the dosimetric characteristic (expect fading) other than an optimized dopant concentration of Gd and Ho.
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The Effect of Oxygen Adsorption for Vacancy-Induced d 0 Magnetism in HfO 2 (110) Surface
TL;DR: Based on the density functional theory, Wang et al. as mentioned in this paper investigated the electronic structures and magnetic properties of the oxygen adsorption on the defective cubic HfO2 (110) surface and found that the oxygen vacancy is more easy to form than the hafnium vacancy by comparing the vacancy formation energy.
1
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