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First-principles calculations are used to study the properties of LiGaO2, a potentially useful opto-electronic material in
conjunction with ZnO. Its band structure is evaluated using the quasiparticle self-consistent GW method. The band gap is
found to be significantly larger than the reported room temperature absorption onset. Estimates are made of the finite
temperature and excitonic corrections. Potential n- and p-type dopants are studied in the local density approximation,
using a supercell approach. The lattice dynamical properties are studied using the density functional perturbation
method.
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Adisak Boonchun, Walter R. L. Lambrecht, "Electronic structure, doping, and lattice dynamics of LiGaO2," Proc. SPIE 7940, Oxide-based Materials and Devices II, 79400N (10 March 2011); https://doi.org/10.1117/12.879320