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).
read more
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.
read more
Chat with Paper
AI Agents for this Paper
Find similar papers on Google Scholar, PubMed and Arxiv
Write a critical review of this paper
Analyze citations of this paper to find unaddressed research gaps
Citations
Cation coordination and interstitial oxygen occupancy in co-doped zirconia from first principles
TL;DR: In this paper, density functional simulations of yttria and scandia zirconia were used to show that oxygen ions neighboring vacancies can move into interstitial locations, effectively causing partial occupancy of neighboring anion sites.
13
Tunable white light emission from hafnium oxide films co‐doped with trivalent terbium and europium ions deposited by Pyrosol technique
J.C. Guzmán-Olguín,E. Montes,J. Guzmán-Mendoza,A. Báez-Rodríguez,Luis Zamora-Peredo,Manuel García-Hipólito,Octavio Alvarez-Fregoso,I. Martínez-Merlín,C. Falcony +8 more
TL;DR: In this article, the photo and cathodoluminescent properties of HfO2 films optically activated with different atomic concentrations of Tb3+ and Eu3+ ions, deposited by the Pyrosol technique, are reported.
13
Zirconium and hafnium oxide interface with silicon: Computational study of stress and strain effects
TL;DR: In this paper, Gavartin et al. showed that very thin epitaxial MO2 layers at silicon (1 0 0) surface adopt anatase-like structure with six-coordinate M atoms, while tetragonallike MO2 structure with seven-coordinated M atoms has a lower stability.
13
High aspect ratio and high breakdown strength metal-oxide capacitors
TL;DR: In this paper, thin film capacitors of HfO2 with high energy storage were fabricated using plasma-enhanced atomic layer deposition on a relatively large platform with a lateral area of 8-71 mm2.
13
References
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
22.4K
Ground state of the electron gas by a stochastic method
David M. Ceperley,Berni J. Alder +1 more
TL;DR: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.
High-κ gate dielectrics: Current status and materials properties considerations
TL;DR: In this paper, a review of the literature in the area of alternate gate dielectrics is given, based on reported results and fundamental considerations, the pseudobinary materials systems offer large flexibility and show the most promise toward success.
Theory of polarization of crystalline solids
TL;DR: It is shown that physically $\ensuremath{\Delta}P can be interpreted as a displacement of the center of charge of the Wannier functions.
4.2K