2020
DOI: 10.1103/physrevb.102.195207
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Split Ga vacancies and the unusually strong anisotropy of positron annihilation spectra in βGa2O3

Abstract: We report a systematic first-principles study on positron annihilation parameters in the β-Ga 2 O 3 lattice and Ga monovacancy defects complemented with orientation-dependent experiments of the Doppler broadening of the positron-electron annihilation. We find that both the β-Ga 2 O 3 lattice and the considered defects exhibit unusually strong anisotropy in their Doppler broadening signals. This anisotropy is associated with low symmetry of the β-Ga 2 O 3 crystal structure that leads to unusual kind of one-dime… Show more

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Cited by 42 publications
(54 citation statements)
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“…Moreover, recent positron annihilation spectroscopy results 45 suggest that as-grown β-Ga 2 O 3 single crystals can contain considerable concentrations of shifted V Ga , which is consistent with the 2 H concentration-depth profiles shown in Figure 1. To investigate this further, we have calculated binding energies for several H-related defect complexes using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional 46 and the project augmented-wave method, [47][48][49] as implemented in the Vienna Ab initio Simulation Package (VASP) code.…”
Section: Please Cite This Articlesupporting
confidence: 85%
“…Moreover, recent positron annihilation spectroscopy results 45 suggest that as-grown β-Ga 2 O 3 single crystals can contain considerable concentrations of shifted V Ga , which is consistent with the 2 H concentration-depth profiles shown in Figure 1. To investigate this further, we have calculated binding energies for several H-related defect complexes using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional 46 and the project augmented-wave method, [47][48][49] as implemented in the Vienna Ab initio Simulation Package (VASP) code.…”
Section: Please Cite This Articlesupporting
confidence: 85%
“…To check how the formation of complexes with Sn may affect the positron signals of Ga vacancy defects we performed first-principles calculations fully consistent with earlier work, described in detail in Ref. 24. We considered the experimentally-observed 2V Ga1 -Sn ib and 2V Ga1 -Sn ic complexes in the -2 charge state, and their hydrogenated counterparts (2V Ga1 -Sn ib -2H and 2V Ga1 -Sn ic -2H, respectively) at zero charge state, in monoclinic 160-atom supercells.…”
Section: Methodsmentioning
confidence: 99%
“…We considered the experimentally-observed 2V Ga1 -Sn ib and 2V Ga1 -Sn ic complexes in the -2 charge state, and their hydrogenated counterparts (2V Ga1 -Sn ib -2H and 2V Ga1 -Sn ic -2H, respectively) at zero charge state, in monoclinic 160-atom supercells. 4,20,24 [001] lattice directions. 24 FT-IR measurements were performed at 5.0 K at a spectral resolution of 0.5 cm −1 and with the IR beam at normal incidence on the polished sample surface.…”
Section: Methodsmentioning
confidence: 99%
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