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Correlation of Zero-Field Splittings and Site Distortions. IX. Fe<sup>3+</sup> and Cr<sup>3+</sup> in β -Ga<sub>2</sub>O<sub>3</sub>
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1987
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X-ray CrystallographyCrystal StructureEngineeringSite DistortionsChemistrySuperposition ModelStatistical Field TheoryQuantum MaterialsStructure DeterminationZero-field SplittingsMaterials SciencePhysicsCrystalline DefectsCrystal Structure DataCrystallographyCrystal Structure DesignNatural SciencesFe 3+Applied PhysicsCondensed Matter PhysicsLattice Field Theory
EPR of Fe 3+ in distorted tetrahedral sites in single crystals of β-Ga 2 O 3 has been measured for the first time, and the second-order zero-field splitting (ZFS) parameters and principal axes directions were determined. The data for the sixfold coordinated Fe 3+ are in good agreement with results from the literature. Comparison of the ZFS patterns with those calculated from the crystal structure data using the superposition model (SPM) shows reasonable agreement in the orientations of the principal axes, but only for the tetrahedral site is a reasonable value of the intrinsic ZFS parameter obtained. Besides large uncertainties in the sizes of the distortions the crystal structure data also appear to be systematically wrong. For Cr 3+ in sixfold coordinated sites the discrepancies are even larger, but for this ion a reduced validity of the SPM may also be involved.