Modern Problems of Materials Science

DFT Study of Point Defects in Yttrium Aluminum Garnet Doped with Carbon

Hermash K. V.(kostiantyn.hermash@gmail.com)1, Fil D. V.1,2

1. Institute for Single Crystals of NAS of Ukraine
2. V. N. Karazin Kharkiv National University

https://doi.org/10.15407/msse2023.099

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Keywords

density functional theory, laser crystals, impurity defects

Abstract

Point defects in the YAG crystal are studied using the density functional approach as implemented in the open source SIESTA code. The formation energies of native point defects and C substitution and interstitial defects are computed. The concentrations of charged point defects are found from the overall charge neutrality condition. The defect energy levels in the band gap are obtained.

References

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