Computational study of Electron Paramagnetic Resonance parameters for Mg and Zn impurities in $\beta$-Ga$_2$O$_3$

Dmitry Skachkov; Walter R. L. Lambrecht

doi:10.1063/1.5099396

Computational study of Electron Paramagnetic Resonance parameters for Mg and Zn impurities in $\beta$-Ga$_2$O$_3$

Materials Science 2019-05-16 v1

Authors: Dmitry Skachkov , Walter R. L. Lambrecht

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Abstract

A computational study of the electron paramagnetic resonance (EPR) $g$ -tensors and hyperfine tensors in Mg and Zn doped $\beta$ -Ga $_2$ O $_3$ is presented. While Mg has been found previously to prefer the octahedral site, we find here that Zn prefers the tetrahedral substitutional site. The EPR signatures are found to be distinct for the two sites. Good agreement with experiment is found for the $g$ -tensor and hyperfine interaction for Mg $_\mathrm{Ga2}$ and predictions are made for the Zn case.

Keywords

electron paramagnetic resonance β-Ga2O3 Mg impurity Zn impurity g-tensor hyperfine tensor density functional theory

Cite

@article{arxiv.1904.04996,
  title  = {Computational study of Electron Paramagnetic Resonance parameters for Mg and Zn impurities in $\beta$-Ga$_2$O$_3$},
  author = {Dmitry Skachkov and Walter R. L. Lambrecht},
  journal= {arXiv preprint arXiv:1904.04996},
  year   = {2019}
}

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