Bonding and physical properties of the scheelite-type materials AgReO4 and NaReO4

J. Spitaler, Claudia Ambrosch-Draxl, E. Nachbaur, F. Belaj, H. Gomm, and F. Netzer
Phys. Rev. B 67, 115127 – Published 27 March 2003
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Abstract

The scheelite-type salts AgReO4 and NaReO4 are investigated by first-principles calculations based on density-functional theory. We calculate structural and vibrational properties as a function of pressure and analyze the electronic bands and charge densities in terms of the binding mechanism. We conclude that both compounds exhibit ionic bonding. Our studies are supplemented by x-ray-diffraction and x-ray photoelectron spectroscopy experiments. All theoretical results excellently agree with measured data.

  • Received 30 September 2002

DOI:https://doi.org/10.1103/PhysRevB.67.115127

©2003 American Physical Society

Authors & Affiliations

J. Spitaler* and Claudia Ambrosch-Draxl

  • Institut für Theoretische Physik, University Graz, Universitätsplatz 5, A-8010 Graz, Austria

E. Nachbaur and F. Belaj

  • Institut für Chemie, University Graz, Schubertstraße 1, A-8010 Graz, Austria

H. Gomm and F. Netzer

  • Institut für Experimentalphysik, University Graz, Universitätsplatz 5, A-8010 Graz, Austria

  • *Electronic address: juergen.spitaler@uni-graz.at

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Vol. 67, Iss. 11 — 15 March 2003

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