Computational Study of Electron Paramagnetic Resonance Spectra for Li and Ga Vacancies in LiGaO2

TL;DR

This study uses advanced computational methods to analyze the electron paramagnetic resonance spectra of vacancies in LiGaO2, providing detailed predictions of magnetic properties and insights into defect activation conditions.

Contribution

It presents the first detailed DFT-based calculations of EPR parameters for Li and Ga vacancies in LiGaO2, including predictions of g-tensors and hyperfine interactions.

Findings

EPR spectra of Ga vacancies characterized by superhyperfine interactions.

Predicted g-tensors align with experimental data.

Small hyperfine splittings predicted but not yet observed.

Abstract

A computational study of the Electron Paramagnetic Resonance (EPR) $g$-tensors and hyperfine tensors of Li and Ga vacancies in LiGaO$_2$ is presented. Density Functinal Theory (DFT) calculations are carried out of the Ga and Li vacancies using the DFT+U approach in the charge states which carry an unpaired spin. In both vacancies the hole is located on one oxygen $p$-orbital adjacent to the vacancy. Apical and different basal plane O are considered. The magnetic resonance parameters of the defects are determined using the Gauge Including Projector Augmented Wave (GIPAW) method. The EPR spectra of $V_\mathrm{Ga}^{2-}$ is characterized by a quasi-isotropic superhyperfine (SHF) interaction with one Ga nucleus and for the apical O spin gives a $g$-tensor with maximum oriented along the bond direction from that O to its other Ga neighbor. For $V_\mathrm{Li}^0$ there is a quasi-isotropic SHF interaction with two Ga nuclei and the $g$-tensor maximum is along ${\bf c}$ for the basal plane O spin. Both of these are in agreement with experiment but we predict also the $g$-tensors for the other possible localization of the spins as well as the small hyperfine splittings (as yet not observed) on Li. The energies of formation and transition levels of the corresponding defects provide insight into the conditions required to activate these EPR spectra.