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HomeSolid State PhenomenaSolid State Phenomena Vol. 374Ab Initio Calculations of Positron Lifetimes in...

Ab Initio Calculations of Positron Lifetimes in Diamond: The Bulk, Vacancies and Grain Boundary

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Abstract:

In this study, we present positron lifetime calculations for diamond, including the defect-free bulk, vacancies and vacancy clusters, as well as grain boundaries, using Two-Component Density Functional Theory. Our results show a positron bulk lifetime of 103 ps and a mono-vacancy lifetime of145 ps, which is in agreement with experimental data. We calculated positron lifetimes for vacancy clusters from 2 up to 40 missing atoms, resulting in lifetimes between 168 to 365 ps. From these results, we derived a function that correlates the cluster size with the respective positron lifetime.Furthermore, we computed the positron lifetime of 124 ps for a grain boundary, which is between the bulk and mono-vacancy lifetime. Our results will be used to interpret measured positron lifetime spectra in diamond.

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Solid State Phenomena (Volume 374)

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145-153

DOI:

https://doi.org/10.4028/p-BcfuL0

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Online since:

July 2025

Authors:

Marcel Dickmann*, Ricardo Helm, Werner Egger, Johannes Mitteneder, Johann Antonio Duffek, Piet Jarmatz, Günther Dollinger

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Crystal Defect, Density Functional Theory (DFT), Diamond, Positron Lifetime Calculation

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