<b><i>Ab initio</i></b>study of structural and electronic properties of yttria-stabilized cubic zirconia

Stapper, G.; Bernasconi, Marco; Nicoloso, N.; Parrinello, Michele

doi:10.1103/physrevb.59.797

Cited by 287 publications

(249 citation statements)

References 78 publications

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“…Jomard et al 53 for analysis of property sensitivity to particular GGA functional parameterizations͒. This conclusion is in partial disagreement with the claims of Jomard et al 53 and Stapper et al 57 ͑the latter authors only considered the LDA, though͒ that inclusion of Zr-semicore states in the valence is paramount for a reliable description of ZrO 2 . At variance with Jomard et al, 53 we draw the overall conclusion that GGA presents no significant improvement compared to the LSDA with respect to ZrO 2 bulk phases; nonetheless we prefer the GGA for the interface situation, which represents a more inhomogeneous chemical environment; here we expect GGA to perform better, similarly to adsorption energies, which are improved markedly with the GGA over the LSDA.…”

Section: The Bulk Phases Of Zro 2 and Nicontrasting

confidence: 55%

Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

Christensen¹,

Carter

2001

The Journal of Chemical Physics

119

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We have studied the ZrO 2 ͑111͒/Ni͑111͒ interface using the ultrasoft pseudopotential formalism within density functional theory. We find that ZrO 2 (111) adheres relatively strongly at the monolayer level but thicker ceramic films interact weakly with the Ni-substrate. We argue that the cohesion changes character from dominantly image charge interactions for thick ceramic films to more covalent for monolayer ZrO 2 (111) films. We provide an analysis of energetic, structural and electronic aspects of the ZrO 2 /Ni interface as a function of the thickness of the oxide layer. We also address the role of the exchange-correlation density functional parameterization for modeling the oxide and metal/oxide interface and discuss the sensitivity of the supercell approximation for metal/oxide interface properties.

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Section: The Bulk Phases Of Zro 2 and Nicontrasting

confidence: 55%

Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

Christensen¹,

Carter

2001

The Journal of Chemical Physics

119

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“…This hybridization scheme between the electrons and the nearest neighbor Ti ions in SrTiO 3 is quite different from the electronic structure exhibited by oxides like ZrO 2 even though both Ti and Zr lie on the same column on the periodic table. 62 In SrTiO 3 the distance between the Ti and vacancy is ∼1.97Å much smaller than the distance of 2.22Å (lattice parameter 5.1276 A) between the Zr and vacancy in ZrO 2 . 4 This increase in bond length is similar to the increase in atomic size (∼ 12%).…”

Section: Discussionmentioning

confidence: 99%

Method for defect stability diagram fromab initiocalculations: A case study of SrTiO3

2012

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Point defects play a dominant role in determining the wide spectrum of electronic and physical properties of semiconducting materials that have vast technological applications. Using ab-initio simulations, a method to calculate equilibrium defect concentrations, Fermi energy and defect stability diagrams as functions of external parameters, such as temperature and pressure, is presented. Using SrTiO3 as a representative material, we report our analysis of the stability of oxygen vacancies and interstitials, in their different charge states, as a function of temperature, oxygen partial pressure and Fermi energy of the system. Further, by analyzing the defect chemistry at experimentally relevant temperatures, we find that at low oxygen partial pressure, neutral oxygen vacancies are most dominant and at intermediate and high oxygen partial pressure, doubly charged oxygen vacancies defects are dominant.

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“…6 This may be explained by noting that the first-principles calculations underestimate the energy difference between the c and t structures ∆U t−c , which determines T c . 29,44,45 This is the ab initio energy barrier between the minima of the double well, which was used to parametrize the SC-TB model. In particular the SC-TB results underestimate the experimental ∆U t−c by 30%, which is consistent with the underestimate of the transition temperature.…”

Section: Softening Of a Vibrational Frequencymentioning

confidence: 99%

Free energy and molecular dynamics calculations for the cubic-tetragonal phase transition in zirconia

2001

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The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are calculated using an empirical, self-consistent, orthogonal tight-binding (SC-TB) model, which includes atomic polarizabilities up to the quadrupolar level. A first set of standard MD calculations shows that, on increasing temperature, one particular vibrational frequency softens. The temperature evolution of the free energy surfaces around the phase transition is then studied with a second set of calculations. These combine the thermodynamic integration technique with constrained MD simulations. The results seem to support the thesis of a second-order phase transition but with unusual, very anharmonic behaviour above the transition temperature.

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Ab initiostudy of structural and electronic properties of yttria-stabilized cubic zirconia

Cited by 287 publications

References 78 publications

Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

Method for defect stability diagram fromab initiocalculations: A case study of SrTiO3

Free energy and molecular dynamics calculations for the cubic-tetragonal phase transition in zirconia

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