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Oxygen is a common impurity in AlN samples. Using hybrid density functional calculations, we investigate the role of substitutional oxygen (ON) in the optical absorption. We construct configuration coordination diagrams for ON and related complexes. Our results indicate that an optical transition involving ON− (a DX center) gives rise to an absorption band peaked at 2.22 eV, suggesting it is a source of the absorption band with an onset at ∼ 2 eV observed in oxygen-containing samples. We also propose that neutral ON–DX complexes can form, which would give rise to absorption peaking at 3.06 eV. In addition, we find that oxygen, in spite of its DX character, may behave as an “optically shallow donor” and be involved in optical transitions from deep defect states to the conduction band. This observation provides an alternative physical mechanism for the optical absorption bands observed in AlN samples in the visible and ultraviolet (UV) region. 

We demonstrate detection and measurement of electron paramagnetic spin resonances (EPR) of iron defects in $\beta \text{−}{\mathrm{Ga}}_2{\mathrm{O}}_3$utilizing generalized ellipsometry at frequencies between 110 and 170 GHz. The experiments are performed on an Fe-doped single crystal in a free-beam configuration in reflection at ${45}^{\circ }$and magnetic fields between 3 and 7 T. In contrast with low-field, low-frequency EPR measurements, we observe all five transitions of the $s=5/2$high-spin state ${\mathrm{Fe}}^{3+}$simultaneously. We confirm that ferric ${\mathrm{Fe}}^{3+}$is predominantly found at octahedrally coordinated Ga sites. We obtain the full set of fourth-order monoclinic zero-field splitting parameters for both octahedrally and tetrahedrally coordinated sites by employing measurements at multiple sample azimuth rotations. The capability of high-field EPR allows us to demonstrate that simplified second-order orthorhombic spin Hamiltonians are insufficient, and fourth-order terms as well as consideration of the monoclinic symmetry are needed. These findings are supported by computational approaches based on density-functional theory for second-order and on ligand-field theory for fourth-order parameters of the spin Hamiltonian. Terahertz ellipsometry is a way to measure spin resonances in a cavity-free setup. Its possibility of varying the probe frequency arbitrarily without otherwise changing the experimental setup offers unique means of truly disentangling different components of highly anisotropic spin Hamiltonians. Published by the American Physical Society2024