<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>LSDA</mml:mi><mml:mo>+</mml:mo><mml:mi mathvariant="normal">U</mml:mi></mml:mrow></mml:math>study of cupric oxide: Electronic structure and native point defects

Wu, Dien; Zhang, Qiming; Tao, Meng

doi:10.1103/physrevb.73.235206

Cited by 235 publications

(137 citation statements)

References 38 publications

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“…They were found to be indirect, and varied from around 0.8 eV to 1.17 eV (Fig. 2), which is slightly lower than previously reported experimental data 3 , but is in good agreement with the calculated theoretical band gap 9 .…”

Section: Discussioncontrasting

confidence: 31%

Deposition of cupric oxide thin films by spin coating

Isherwood

Abbas

Bowers

et al. 2014

Materials Research Innovations

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Cupric oxide thin films were deposited onto soda-lime glass by the spin coating and subsequent annealing of copper nitrate dissolved in a glycerol-water solvent. It was found that the solution consistently gave reproducible films with good adhesion on glass. A range of band gaps were estimated between 0.8 and 1.17 eV, showing that this material has potential as a photoabsorber.Resistivity was successfully reduced from 1.47 x 10 5 Ω.cm to 7.02 Ω.cm by doping the films with sodium. Dopant concentrations of 1 at. wt. % gave the lowest resistivity, showing that the ideal doping is 1% or less. Film structure was found to improve with an increase in annealing time from 10 minutes to 1 hour, although this did not have any noticeable effect on either the electrical or optical properties of the films. List of Figures

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Section: Discussioncontrasting

confidence: 31%

Deposition of cupric oxide thin films by spin coating

Isherwood

Abbas

Bowers

et al. 2014

Materials Research Innovations

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“…Wu, Zhang, and Tao indeed report a much improved CuO geometry when using DFT+U. 39 This is unusual, since, in general, the representation of ground state geometry of crystals is often very accurate in semi-local DFT. Hence, the failure of the commonly used functionals to correctly describe the ground state of CuO provides an unusually straightforward test case for functional development that targets the issues present for TMMOs, which is not subject to any ambiguity with respect to, e.g., the interpretation of the KS orbitals.…”

Section: Cupric Oxidementioning

confidence: 99%

“…38 Both the issues with magnetic states, and the cell geometry, have been successfully addressed by beyond-DFT methods. [39][40][41] This suggests that the cell geometry of the CuO system is a straightforward test case for exploring the errors made by semi-local functionals in regions of electron confinement, and how these errors relate to beyond-DFT methods.…”

Section: Introductionmentioning

confidence: 99%

Using the electron localization function to correct for confinement physics in semi-local density functional theory

Feng¹,

Armiento²,

Mattsson³

2014

The Journal of Chemical Physics

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We have previously proposed that further improved functionals for density functional theory can be constructed based on the Armiento-Mattsson subsystem functional scheme if, in addition to the uniform electron gas and surface models used in the Armiento-Mattsson 2005 functional, a model for the strongly confined electron gas is also added. However, of central importance for this scheme is an index that identifies regions in space where the correction provided by the confined electron gas should be applied. The electron localization function (ELF) is a well-known indicator of strongly localized electrons. We use a model of a confined electron gas based on the harmonic oscillator to show that regions with high ELF directly coincide with regions where common exchange energy functionals have large errors. This suggests that the harmonic oscillator model together with an index based on the ELF provides the crucial ingredients for future improved semi-local functionals. For a practical illustration of how the proposed scheme is intended to work for a physical system we discuss monoclinic cupric oxide, CuO. A thorough discussion of this system leads us to promote the cell geometry of CuO as a useful benchmark for future semi-local functionals. Very high ELF values are found in a shell around the O ions, and take its maximum value along the Cu-O directions. An estimate of the exchange functional error from the effect of electron confinement in these regions suggests a magnitude and sign that could account for the error in cell geometry. © 2014 AIP Publishing LLC. [http://dx

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“…However, the use of more sophisticated functionals 52,60,[90][91][92][93] allows for the reproduction of the triclinic structure and good agreement with experiments on structural and vibrational data [94][95][96][97] (see Table 2). …”

Section: Cuo Bulk Propertiesmentioning

confidence: 99%

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

Gattinoni

Michaelides

2015

Surface Science Reports

279

258

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The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that have led to significant advances in our atomic-level understanding of copper oxide, one of the most studied and better understood metal oxides. We show that a good atomistic understanding of the physical characteristics of cuprous (Cu 2 O) and cupric (CuO) oxide and of some key processes of their formation has been obtained. Indeed, the growth of the oxide has been proven to be epitaxial with the surface and to proceed, in most cases, through the formation of oxide nano-islands which, with continuous oxygen exposure, grow and eventually coalesce. We also show how electronic structure calculations have become increasingly useful in helping to characterise the structures and energetics of various Cu oxide surfaces. However a number of challenges remain. For example, it is not clear under which conditions the oxidation of copper in air at room temperature (known as native oxidation) leads to the formation of a cuprous oxide film only, or also of a cupric overlayer. Moreover, the atomistic details of the nucleation of the oxide islands are still unknown. We close our review with a perspective on future work and discuss how recent advances in experimental techniques, bringing greater temporal and spatial resolution, along with improvements in the accuracy, realism and timescales achievable with computational approaches make it possible for these questions to be answered in the near future.

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LSDA+Ustudy of cupric oxide: Electronic structure and native point defects

Cited by 235 publications

References 38 publications

Deposition of cupric oxide thin films by spin coating

Deposition of cupric oxide thin films by spin coating

Using the electron localization function to correct for confinement physics in semi-local density functional theory

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

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