The structure of thin films of certain metallic oxides

Bragg, W. L.; Darbyshire, J. A.

doi:10.1039/tf9322800522

Cited by 73 publications

(32 citation statements)

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“…This is consistent with the fact that, zincblende ZnO can be grown on GaAs substrates as has been reported in Refs. [2,9,10]. However, the energy difference between the LDA and GGA calculations seems to be significant (in the order of ~1 eV/atom).…”

Section: Resultsmentioning

confidence: 91%

“…At ambient pressure most of the chalcogenides crystallize in either the hexagonal wurtzite or the cubic zincblende structure or both. Epitaxial films with zincblende structure have been grown on GaAs substrates [2,9] and thin films of this structure have been reported by Bragg and Darbyshire [2,10]. Recently, growth of nanocrystalline rocksalt ZnO during a pressure cycle has been also reported [1,2].…”

Section: Introductionmentioning

confidence: 95%

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Structural parameters and transition pressures of ZnO: ab‐initio calculations

Saib

Bouarissa

2007

Physica Status Solidi (b)

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PACS 71.15. Mb, 71.20.Nr The structural parameters of ZnO in three phases, namely wurtzite, zincblende and rocksalt as well as transition pressures from wurtzite and zincblende to rocksalt structures are presented. Besides, the elastic constants in the three considered phases are reported. The calculations are performed using an ab-initio pseudopotential study within the framework of the density-functional theory (DFT) with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Detailed comparisons are made with published experimental and theoretical results and show generally good agreement. Moreover, in most cases the present results are improved with respect to experiment when compared with previous calculations.

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Section: Resultsmentioning

confidence: 91%

Section: Introductionmentioning

confidence: 95%

Structural parameters and transition pressures of ZnO: ab‐initio calculations

Saib

Bouarissa

2007

Physica Status Solidi (b)

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“…To the best of our knowledge the sphalerite form of ZnO has only been reported on two occasions, by Bragg et al in 1932, andby Radczewski et al in 1969 [17-191. Bragg et al found thin films of transparent ZnO spanning small holes in a Zn film.…”

Section: Structural Featuresmentioning

confidence: 99%

Atomic structure and orientation relations of interfaces between Ag and ZnO

Vellinga

Hosson

1997

Acta Materialia

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Link to publication in University of Groningen/UMCG research database Citation for published version (APA): Vellinga, W. P., & de Hosson, J. T. M. (1997). Atomic structure and orientation relations of interfaces between Ag and ZnO. Acta Materialia, 45(3), 933-950. https://doi.org/10.1016/S1359-6454(96)00252-2 Copyright Other than for strictly personal use, it is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license (like Creative Commons).Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. Download date: 11-04-2019Pergamon PII: S1359-6454(96)00252-2 Acta mater. Vol. 45, No. 3, pp. 933-950, 1997 Copyright Abstract-This paper presents the results of investigations of Ag-ZnO interfaces, produced by internal oxidation of an Ag-Zn alloy. ZnO precipitates with the wurtzite structure were found exhibiting mainly one orientation relation with the Ag matrix. However, closely related ORs were found, rotated by small angles from that orientation relation, The atomic structures of several interfaces surrounding these precipitates were studied and compared using HRTEM. The paper concentrates on interfaces between low index facets of ZnO and vicinal planes of Ag. These interfaces clearly show relaxations. An interpretation of these relaxations in terms of dissociation of partial dislocations at the interface is put forward. Copyright 0 1997 Acta Metallurgica Inc.0 1997 Acta Metallurgica Inc. Published by Elsevier

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“…The growth of ZnO in the zincblende structure (B3) could improve the possibilities for optoelectronic devices, as may be the case for AlN and GaN [8]. In addition, epitaxial films with zincblende structure have been grown on GaAs substrates [9] and thin films of this structure have been reported by Bragg and Darbyshire [10]. Recently, growth of nanocrystalline rocksalt ZnO during a pressure cycle has also been reported [11].…”

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confidence: 95%

Ab‐initio investigation of structural, electronic and optical properties for three phases of ZnO compound

Charifi

Baaziz

Reshak

2007

Physica Status Solidi (b)

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The complex density-functional theory (DFT) calculations of structural, electronic and optical properties for the three phases: wurtzite (B4), zincblende (B3) and rocksalt (B1) of ZnO compound have been reported using the full-potential linearized-augmented plane-wave (FP-LAPW) method as implemented in the WIEN2k code. We employed both the local-density approximation (LDA) and the generalizedgradient approximation (GGA), which is based on exchange -correlation energy optimization to calculate the total energy. Also, we have used the Engel -Vosko GGA formalism, which optimizes the corresponding potential for band-structure calculations. The 3d orbitals of the Zn atom were treated as the valence band. The calculated structural properties (equilibrium lattice constant, bulk modulus, etc.) of the wurtzite and rocksalt phases are in good agreement with experiment. The B4 structure of ZnO is found to transform to the B1 structure with a large volume collapse of about 17%. The phase transition pressure obtained by using LDA is about 9.93 in good agreement with the experimental data. B1-ZnO is shown to be an indirect bandgap semiconductor with a bandgap of 1.47 eV, which is significantly smaller than the experimental value (2.45 ± 0.15 eV). While B3 and B1 phases have direct bandgap semiconductors with bandgaps 1.46 and 1.57 eV, respectively. Also, we have presented the results of the effective masses. We present calculations of the frequency-dependent complex dielectric function ( ) ε ω and it zero-frequency limit 1 (0) ε . The optical properties of B4 phase show considerable anisotropic between the two components. The reflectivity spectra has been calculated and compared with the available experimental data.

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The structure of thin films of certain metallic oxides

Cited by 73 publications

References 0 publications

Structural parameters and transition pressures of ZnO: ab‐initio calculations

Structural parameters and transition pressures of ZnO: ab‐initio calculations

Atomic structure and orientation relations of interfaces between Ag and ZnO

Ab‐initio investigation of structural, electronic and optical properties for three phases of ZnO compound

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