Electronic structures of silver oxides

Allen, Jeremy P.; Scanlon, David O.; Watson, Graeme W.

doi:10.1103/physrevb.84.115141

Cited by 80 publications

(88 citation statements)

References 134 publications

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“…At the experimental geometry, LDA and GGA give an almost exactly vanishing gap (using a 5000 point k-mesh for self-consistency). Recent work by Allen et al using pseudopotential methods with a hybrid functional (part Hartree-Fock exchange, part local density exchange) calculation gives a direct band gap of 1.2eV 27,28 which is consistent with the optical band gap of 1-1.1eV observed from experiment.…”

Section: A Previous Worksupporting

confidence: 71%

Analysis of charge states in the mixed-valent ionic insulator AgO

Quan

Pickett

2015

Phys. Rev. B

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The doubly ionized d 9 copper ion provides, originally in La2CuO4 and later in many more compounds, the platform for high temperature superconductivity when it is forced toward higher levels of oxidation. The nearest chemical equivalent is Ag 2+ , which is almost entirely avoided in nature. AgO is an illustrative example, being an unusual nonmagnetic insulating compound with an open 4d shell on one site. This compound has been interpreted in terms of one Ag 3+ ion at the fourfold site and one Ag + ion that is twofold coordinated. We analyze more aspects of this compound, finding that indeed the Ag 3+ ion supports only four occupied 4d-based Wannier functions per spin, while Ag + supports five, yet their physical charges are nearly equal. The oxygen 2p Wannier functions display two distinct types of behavior, one type of which includes conspicuous Ag 4d tails. Calculation of the Born effective charge tensor shows that the mean effective charges of the Ag ions differ by about a factor of two, roughly consistent with the assigned formal charges. We analyze the 4d charge density and discuss it in terms of recent insights into charge states of insulating (and usually magnetic) transition metal oxides. What might be expected in electron-and hole-doped AgO is discussed briefly.

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Section: A Previous Worksupporting

confidence: 71%

Analysis of charge states in the mixed-valent ionic insulator AgO

Quan

Pickett

2015

Phys. Rev. B

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“…Single-particle transitions are only considered, thus electron-hole correlations are not treated and would require higher order electronic structure methods [91,92,93]. The approach has been shown to provide reasonable optical absorption spectra in comparison to experiment [94,95,96,97,89].…”

Section: Theory/calculationmentioning

confidence: 99%

“…[87] The optical absorption spectra and the optical transition matrices were calculated within the transversal approximation [88]. The Tauc relation states that for a direct allowed transition, the optical band gap of a material can be obtained by plotting (αhν) 2 versus hν and extrapolating (αhν) 2 to zero, as described previously [89]. This approach sums all direct VB to CB transitions on the k -point grid but does not take into account indirect and intraband transitions [90].…”

Section: Theory/calculationmentioning

confidence: 99%

The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

Carey

Allen

Scanlon

et al. 2014

Journal of Solid State Chemistry

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The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications, Journal of Solid State Chemistry, http: //dx.doi.org/10. 1016/j.jssc.2014.02.014 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting galley proof before it is published in its final citable form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. www.elsevier.com/locate/jsscThe electronic structure of the antimony chalcogenide series:Prospects for optoelectronic applications

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“…4(d)) by extrapolating (ahn) 2 to zero. 142,[151][152][153][154] Extrapolation gives an optical band gap of 2.95 eV. The onset of optical absorption occurs at the M point, the location of the direct fundamental gap, from the highest VB to the CBM but it is very weak.…”

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confidence: 99%

Understanding the defect chemistry of tin monoxide

et al. 2013

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Tin monoxide has garnered a great deal attention in the recent literature, primarily as a transparent p-type conductor. However, due to its layered structure (dictated by non-bonding dispersion forces) simulation via density functional theory often fails to accurately model the unit cell. This study applies a PBE0-vdW methodology to accurately predict both the atomic and electronic structure of SnO. Empirical van der Waals corrections improve the structure, with the calculated c/a ratio matching experiment, while the PBE0 hybrid-DFT method gives accurate band gaps (0.67 and 2.76 eV for the indirect and direct band gaps) and density of states which are in agreement with experimental spectra. This methodology has been applied to the simulation of the native intrinsic defects of SnO, to further understand the conductivity. The results indicate that n-type conductivity will not arise from intrinsic defects and that donor doping would be necessary. For p-type conduction, the Sn vacancy is seen to be the source, with the 0/À1 transition level found 0.39 eV above the valence band maximum. By considering the formation energies and transition levels of the defects at different chemical potentials, it is found that the p-type conductivity is sensitive to the O chemical potential. When the chemical potential is close to its lowest value (À2.65 eV here), the oxygen vacancy is stabilized which, whilst not leading to n-type conduction, could reduce p-type conduction by limiting the formation of hole states.

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Electronic structures of silver oxides

Cited by 80 publications

References 134 publications

Analysis of charge states in the mixed-valent ionic insulator AgO

Analysis of charge states in the mixed-valent ionic insulator AgO

The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

Understanding the defect chemistry of tin monoxide

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