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Authors
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Mock, A. ; Korlacki, R. ; Knight, S. ; Stokey, M. ; Fritz, A. ; Darakchieva, V. ; Schubert, M.
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Title
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Lattice dynamics of orthorhombic NdGaO3
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Date
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03.06.2019
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Number
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56651
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Abstract
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A complete set of infrared-active and Raman-active lattice modes is obtained from density functional theory calculations for single-crystalline centrosymmetric orthorhombic neodymium gallate. The results for infrared-active modes are compared with an analysis of the anisotropic long-wavelength properties using generalized spectroscopic ellipsometry. The frequency-dependent dielectric function tensor and dielectric loss function tensor of orthorhombic neodymium gallium oxide are reported in the spectral range of 80–1200cm-1. A combined eigendielectric displacement vector summation and dielectric displacement loss vector summation approach augmented by considerations of lattice anharmonicity is utilized to describe the experimentally determined tensor elements. All infrared-active transverse and longitudinal optical mode pairs obtained from density functional theory calculations are identified by our generalized spectroscopic ellipsometry investigation. The results for Raman-active modes are compared to previously published experimental observations. Static and high-frequency dielectric constants from theory as well as experiment are presented and discussed in comparison with values reported previously in the literature.
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Publisher
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Physical Review B
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Wikidata
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Citation
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Physical Review B 99 (2019) ID 184302
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DOI
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https://doi.org/10.1103/PHYSREVB.99.184302
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Tags
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