title: Mechanical Properties, Quantum Mechanical Calculations, and Crystallographic/Spectroscopic Characterization of GaNbO4, Ga(Ta,Nb)O4, and GaTaO4.
abstract: Single crystals as well as polycrystalline samples of GaNbO4, Ga(Ta,Nb)O4, and GaTaO4 were grown from the melt and by solid-state reactions, respectively, at various temperatures between 1698 and 1983 K. The chemical composition of the crystals was confirmed by wavelength-dispersive electron microprobe analysis, and the crystal structures were determined by single-crystal X-ray diffraction. In addition, a high-P-T synthesis of GaNbO4 was performed at a pressure of 2 GPa and a temperature of 1273 K. Raman spectroscopy of all compounds as well as Rietveld refinement analysis of the powder X-ray diffraction pattern of GaNbO4 were carried out to complement the structural investigations. Density functional theory (DFT) calculations enabled the assignment of the Raman bands to specific vibrational modes within the structure of GaNbO4. To determine the hardness (H) and elastic moduli (E) of the compounds, nanoindentation experiments have been performed with a Berkovich diamond indenter tip. Analyses of the load-displacement curves resulted in a high hardness of H = 11.9 ± 0.6 GPa and a reduced elastic modulus of Er = 202 ± 9 GPa for GaTaO4. GaNbO4 showed a lower hardness of H = 9.6 ± 0.5 GPa and a reduced elastic modulus of Er = 168 ± 5 GPa. Spectroscopic ellipsometry of the polished GaTa0.5Nb0.5O4 ceramic sample was employed for the determination of the optical constants n and k. GaTa0.5Nb0.5O4 exhibits a high average refractive index of nD = 2.20, at λ = 589 nm. Furthermore, in situ high-temperature powder X-ray diffraction experiments enabled the study of the thermal expansion tensors of GaTaO4 and GaNbO4, as well as the ability to relate them with structural features.
authors.affiliation: Institute of Mineralogy and Petrography, University of Innsbruck , Innrain 52f, 6020 Innsbruck, Austria.
authors.forename: Lukas
authors.initials: L
authors.lastname: Perfler
authors.affiliation: Institute of Mineralogy and Petrography, University of Innsbruck , Innrain 52f, 6020 Innsbruck, Austria.
authors.forename: Volker
authors.initials: V
authors.lastname: Kahlenberg
authors.affiliation: Helmholtz-Zentrum Berlin für Materialien und Energie GmbH , Department of Crystallography, Hahn-Meitner-Platz 1, 14109 Berlin, Germany.
authors.forename: Daniel
authors.initials: D
authors.lastname: Többens
authors.affiliation: Institute for Structural Engineering and Material Sciences, Material Technology Innsbruck, University of Innsbruck , Technikerstr. 11/19a, 6020 Innsbruck, Austria.
authors.forename: Andreas
authors.initials: A
authors.lastname: Schaur
authors.affiliation: Institute of Mineralogy and Petrography, University of Innsbruck , Innrain 52f, 6020 Innsbruck, Austria.
authors.forename: Martina
authors.initials: M
authors.lastname: Tribus
authors.affiliation: Institute of Mineralogy and Petrography, University of Innsbruck , Innrain 52f, 6020 Innsbruck, Austria.
authors.forename: Maria
authors.initials: M
authors.lastname: Orlova
authors.affiliation: MATERIALS - Institute for Surface Technologies and Photonics, JOANNEUM RESEARCH Forschungsgesellschaft mbH , Leobner Straße 94, 8712 Niklasdorf, Austria.
authors.forename: Reinhard
authors.initials: R
authors.lastname: Kaindl