Structural properties and quasiparticle band structure of zirconia

Králik, Balázs; Chang, Eric K.; Louie, Steven G.

doi:10.1103/physrevb.57.7027

Cited by 338 publications

(236 citation statements)

References 25 publications

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“…Although the 0 0 G W approximation is currently the state of the art approach to calculate defect levels for solids from first principles it has so far only been applied in a few cases [123][124][125][126][127][128]. Ideally the GW calculations would encompass the determination of the defect structure, too, but so far GW total energy calculations, that would be required for this task, are still in their infancy.…”

Section: Discussionmentioning

confidence: 99%

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Rinke¹,

Qteish

Neugebauer

et al. 2008

Physica Status Solidi (b)

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1 Introduction Density functional theory (DFT) has contributed significantly to our present understanding of a wide range of materials and their properties. As quantummechanical theory of the density and the total energy, it provides an atomistic description from first principles and is, in the local-density or generalized gradient approximation (LDA and GGA), applicable to polyatomic systems containing up to several thousand atoms. However, a combination of three factors limits the applicability of LDA and GGA to a range of important materials and interesting phenomena. They are approximate (jellium-based) exchange-correlation functionals, which suffer from incomplete cancellation of artificial self-interaction and lack the discontinuity of the exchange-correlation potential with respect to the number of electrons. As a consequence the Kohn-Sham (KS) single-particle eigenvalue band gap for semiconductors and insulators underestimates the quasiparticle band gap as measured by the difference of ionisation energy (via photoemission spectroscopy (PES)) and electron affinity (via inverse PES (IPES)). This reduces the predictive power for materials whose band gap is not know from experiment and poses a problem for calculations

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Section: Discussionmentioning

confidence: 99%

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Rinke¹,

Qteish

Neugebauer

et al. 2008

Physica Status Solidi (b)

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“…It is the most accurate method to calculate the corrections and is widely used. [24][25][26] However, it is computationally expensive. The B3YLP is a hybrid method combining the Hatree-Fock approximation and LDA.…”

Section: Methodsmentioning

confidence: 99%

“…H − acts similarly to H 0 . We also consider H in tetragonal ͑t-͒ HfO 2 , which has a 0.3 eV wider band gap than cubic HfO 2 , 25 as also seen in Table I. Nevertheless, H also acts as a donor in t-HfO 2 .…”

Section: Sno 2 and Tiomentioning

confidence: 99%

Behavior of hydrogen in wide band gap oxides

Xiong

Robertson

Clark

2007

Journal of Applied Physics

120

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The energy levels of interstitial hydrogen in various wide band gap oxides are calculated using a density function based method that does not need a band gap correction. The positive charge state has a large stabilization energy due to the formation of an O–H bond. The hydrogen level is found to be shallow in CdO, ZrO2, HfO2, La2O3, LaAlO3, SnO2, TiO2, SrTiO3, PbTiO3, and SrBi2Ta2O9, but deep in MgO, Al2O3, SiO2, ZrSiO4, HfSiO4, and SrZrO3. It is borderline in SrO. The predictions are found to agree well with the experimental behavior of muonium in these oxides.

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“…However, fundamental studies on the roles of ZrO 2 in these reactions using modern surface science techniques are often hampered by charging problems because of the poor electrical conductivity of bulk ZrO 2 ; the band gap of ZrO 2 is approximately 5 eV [4]. In order to overcome this difficulty and further investigate the catalytic properties of ZrO 2 , we adopt the commonly used method of epitaxial growth of an ordered thin oxide film on a metal single crystal surface to prepare ordered ZrO 2 thin films.…”

mentioning

confidence: 99%

Epitaxial growth of ultrathin ZrO2(111) films on Pt(111)

et al. 2011

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Ordered epitaxial ZrO 2 films were grown on Pt(111) and characterized by low energy electron diffraction (LEED), synchrotron radiation photoemission spectroscopy (SRPES) and X-ray photoelectron spectroscopy (XPS). The films were prepared by vapor deposition of zirconium in an O 2 atmosphere followed by annealing under ultra high vacuum. At low coverages, the films grew as discontinuous two-dimentional islands with ordered structures. The size and structure of these islands were dependent on the coverage of ZrO 2 films. At coverage <0.5 monolayer (ML), ( )

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Structural properties and quasiparticle band structure of zirconia

Cited by 338 publications

References 25 publications

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Behavior of hydrogen in wide band gap oxides

Epitaxial growth of ultrathin ZrO2(111) films on Pt(111)

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