Electronic structure and electron energy-loss spectroscopy of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">ZrO</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:mrow></mml:math>zirconia

Dash, L. K.; Vast, Nathalie; Baranek, Philippe; Cheynet, M.C.; Reining, Lucia

doi:10.1103/physrevb.70.245116

Cited by 160 publications

(126 citation statements)

References 99 publications

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“…The band gap is calculated to be 3.67 eV, which is consistent with the calculated works, whereas much smaller than experiment data of 5.0V [12]. Though the electron energy-loss spectroscopy experiment revealed a low energy gap of zirconia of 3.8 that was attributed to defect states [13]. The band structure of a-Bi2O3 is shown in fig1(b).…”

Section: Resultssupporting

confidence: 85%

A Study of the Electronic Structure and Elastic Properties for m-ZrO2 and -Bi2O3 Based on First-Principles Calculations under Ambient Pressure

Wang¹,

Li²,

Wang³

2017

Proceedings of the 7th International Conference on Education, Management, Information and Mechanical Engineering (EMIM 2017)

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Abstract. An investigation on the energy band structures, density of states, elastic coefficients and Debye temperature of monoclinic ZrO2 and monoclinic Bi2O3 at ambient pressure was investigated via first-principles calculations based on density functional theory (DFT). The calculation results from the energy band structures and density of states show that both of m-ZrO2 and a-Bi2O3 are separately indirect and direct band gap semiconductors materials. The band gap for m-ZrO2 and a-Bi2O3 are 3.67 eV and 2.05 eV respectively. The calculated results of elastic coefficients indicate that the monoclinic structures of ZrO2 and Bi2O3 are mechanically stable at ambient pressure. Moreover, the Debye temperature of m-ZrO2 and a-Bi2O3 are 385 and 392K.

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Section: Resultssupporting

confidence: 85%

A Study of the Electronic Structure and Elastic Properties for m-ZrO2 and -Bi2O3 Based on First-Principles Calculations under Ambient Pressure

Wang¹,

Li²,

Wang³

2017

Proceedings of the 7th International Conference on Education, Management, Information and Mechanical Engineering (EMIM 2017)

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“…In the case of layered or low-dimensional structures [96], or in the presence of localized states [97,98], the contribution ofv also becomes essential and only a RPA, or often better TDLDA, calculation can yield good agreement with the experimental data. The similarity between RPA and TDLDA is a quite general feature for the loss function at small transferred momentum q.…”

Section: (Eels)supporting

confidence: 59%

time-dependent density functional theory

Castro¹

2014

The IUPAC Compendium of Chemical Terminology

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For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the many-body time-dependent Schrödinger equation, based on knowledge of the density instead of the many-body wavefunction. The density can be determined in an efficient scheme by solving one-particle non-interacting Schrödinger equations-the Kohn-Sham equations. The complication of the problem is hidden in theunknown-time-dependent exchange and correlation potential that appears in the Kohn-Sham equations and for which it is essential to find good approximations. Many approximations have been suggested and tested for finite systems, where even the very simple adiabatic local-density approximation (ALDA) has often proved to be successful. In the case of solids, ALDA fails to reproduce optical absorption spectra, which are instead well described by solving the BetheSalpeter equation of many-body perturbation theory (MBPT). On the other hand, ALDA can lead to excellent results for loss functions (at vanishing and finite momentum transfer). In view of this and thanks to recent successful developments of improved linear-response kernels derived from MBPT, TDDFT is today considered a promising alternative to MBPT for the calculation of electronic spectra, even for solids. After reviewing the fundamentals of TDDFT within linear response, we discuss different approaches and a variety of applications to extended systems.

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“…Low-loss energy loss features (< 30 eV) have been investigated by several authors for the chemically and structurally similar ZrO 2 [14][15][16][17][18]. Peak A corresponded to the energy of the optical band gap (~ 5.6 -5.8 eV [19,20]), whereas feature at higher energy losses (peaks E-H)…”

Section: (B) ~ 19 (C) ~ 266 (D) 3(e) ~ 37 (F) ~ 42 (G) and ~ 4mentioning

confidence: 99%

Scanning transmission electron microscopy of gate stacks with HfO2 dielectrics and TiN electrodes

Agustin

Fonseca²,

Hooker

et al. 2005

Applied Physics Letters

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High-angle annular dark-field (HAADF) imaging and electron energy-loss spectroscopy (EELS) in scanning transmission electron microscopy were used to investigate HfO2 gate dielectrics grown by atomic layer deposition on Si substrates, and their interfaces with TiN electrodes and silicon, as a function of annealing temperature. Annealing at high temperatures (900°C) caused significant roughening of both bottom (substrate) and top (electrode) interface. At the bottom interface, HAADF images showed clusters of Hf atoms that protruded into the interfacial SiO2 layer. Low-loss EELS established that even crystalline HfO2 films exposed to relative high temperatures (700°C) exhibited significant differences in their electronic structure relative to bulk HfO2. Further annealing caused the electronic structure to more closely resemble that of bulk HfO2, with the most significant change due to annealing with the TiN electrode.

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Electronic structure and electron energy-loss spectroscopy ofZrO2zirconia

Cited by 160 publications

References 99 publications

A Study of the Electronic Structure and Elastic Properties for m-ZrO2 and -Bi2O3 Based on First-Principles Calculations under Ambient Pressure

A Study of the Electronic Structure and Elastic Properties for m-ZrO2 and -Bi2O3 Based on First-Principles Calculations under Ambient Pressure

time-dependent density functional theory

Scanning transmission electron microscopy of gate stacks with HfO2 dielectrics and TiN electrodes

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