@article{feebf72ef9d64efcae04bb8105b299cb,
title = "Cu2MgO3 Electronic and Magnetic Properties – a DFT Study",
abstract = "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.",
keywords = "CuMgO, DFT, Oxide materials",
author = "Mivsam Yekutiel and Alon Kukliansky and Amir Natan",
note = "Publisher Copyright: {\textcopyright} 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim",
year = "2020",
month = aug,
day = "1",
doi = "10.1002/ijch.201900100",
language = "אנגלית",
volume = "60",
pages = "863--869",
journal = "Israel Journal of Chemistry",
issn = "0021-2148",
publisher = "Wiley-Blackwell",
number = "8-9",
}