Cu₂MgO₃ Electronic and Magnetic Properties – a DFT Study

We investigate the properties of Guggenite-α Cu₂MgO₃, which has an experimentally measured energy gap of approximately 1 eV. The band gap of Cu₂MgO₃, which is in the solar spectrum range makes it a potential candidate for photovoltaic applications. We calculate with PBE+U and LDA+U, and the SCAN functionals, the structure, formation energy and electronic structure of Cu₂MgO₃ in its anti-ferromagnetic ground state and in the ferromagnetic phase. Finally we discuss the formation energy and band gap dependence on the U-J Hubbard potential and compare our results to experiment.