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.
- Oxide materials
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