Cu2MgO3 Electronic and Magnetic Properties – a DFT Study

Mivsam Yekutiel, Alon Kukliansky, Amir Natan*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


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.

Original languageEnglish
Pages (from-to)863-869
Number of pages7
JournalIsrael Journal of Chemistry
Issue number8-9
StatePublished - 1 Aug 2020


FundersFunder number
Federal Transit Administration
Innisfree Foundation of Bryn Mawr Pa
National Nanotechnology Initiative
Israel Science Foundation2797/11


    • CuMgO
    • DFT
    • Oxide materials


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