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

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${}_{Ga2}$ and predictions are made for the Zn case.

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• All-electron magnetic response with pseudopotentials: NMR chemical shifts
• First principles theory of the EPR g-tensor in solids: defects in quartz
• First-principles theory of the orbital magnetization
• First-Principles Calculations of the Near-Edge Optical Properties of \b{eta}-Ga2O3
• Computational identification of Ga-vacancy related electron paramagnetic resonance centers in $\beta$-Ga${}_2$O${}_3$

Cited by in corpus (3)

• Computational Fermi level engineering and doping-type conversion of Ga2O3 via three-step synthesis process
• Computational Study of Electron Paramagnetic Resonance Spectra for Li and Ga Vacancies in LiGaO2
• Calculated electron paramagnetic resonance $g$-tensor and hyperfine parameters for zinc vacancy and N related defects in ZnO