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.
|Number of pages||7|
|Journal||Israel Journal of Chemistry|
|State||Published - 1 Aug 2020|
- Oxide materials