Electronic structure, doping, and lattice dynamics of LiGaO 2

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.