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Structural, vibrational, electronic, and luminescence properties of the cyclotetravanadates A(2)M(VO3)(4) (A=Na,Ag; M=Ca,Sr)
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2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 17, 174113- p.Article in journal (Refereed) Published
Abstract [en]

The physical properties of the family of cyclotetravanadates A(2)M(VO3)(4), where A=Na,Ag and M=Ca,Sr, have been studied by means of x-ray powder diffraction, neutron diffraction, electron diffraction, infrared, Raman, NMR, photoexcitation and pulse cathode beam excitation, and x-ray photoelectron spectroscopies, and band structure calculations. The differences between the structural, vibrational, luminescence, and electronic properties of the alkali metal-containing [Na2Ca(VO3)(4) and Na2Sr(VO3)(4)] and the d metal-containing cyclotetravanadates [Ag2Ca(VO3)(4) and Ag2Sr(VO3)(4)] are analyzed. Na2Ca(VO3)(4), Ag2Ca(VO3)(4), Na2Sr(VO3)(4), and Ag2Sr(VO3)(4) have tetragonal structures, P4/nbm, with a=10.438 49(6), 10.445 24(5), 10.634 49(4), and 10.625 74(6), and c=4.938 73(5), 4.968 45(5), 4.962 05(4), and 4.979 30(4) angstrom, respectively. The main structural feature of A(2)M(VO3)(4) is the tetracyclic [V4O12] units. The hybridized O 2p-V 3d states of the tetracyclic [V4O12] units have a dominant influence on the electronic structure of these compounds. The compounds are semiconducting with a local density approximation band gap increasing, from 1.85 eV for Ag2Ca(VO3)(4) to 3.02 eV for Na2Ca(VO3)(4). The prospects of these compounds as advanced materials for detectors of photon and corpuscular radiation as well as for color correction of light emission sources such as lamp and light emitting diode sources are discussed.

Place, publisher, year, edition, pages
2008. Vol. 77, no 17, 174113- p.
Keyword [en]
density-functional theory, crystal-structure, band offsets, oxides, metavanadates, calcium, yvo4, gap, nmr
National Category
Natural Sciences
URN: urn:nbn:se:su:diva-58525DOI: 10.1103/PhysRevB.77.174113ISI: 000256763800040OAI: diva2:420673
authorCount :19Available from: 2011-06-03 Created: 2011-06-03 Last updated: 2011-06-03Bibliographically approved

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Svensson, GunnarForslund, Bertil
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Inorganic and Structural Chemistry
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