Abstract:
In this paper, we report ferromagnetism in copper doped zinc-blende BeO. Our first-principles calculations based on spin density functional theory predicts a total magnetic moment of 1 μB per copper when copper substitutes beryllium in BeO, where 0.58 μB is localized at Cu atom. The results obtained show that the ferromagnetic state is 34 meV lower than the antiferromagnetic state. Calculations indicate an appreciable band gap reduction in BeO. The analysis of the partial density of states reveals that ferromagnetism and reduction of BeO band gap are principally due to the strong p–d coupling of O and Cu.
Citation:
L. Kahal, “Half-metallic ferromagnetism and band gap reduction in Cu-doped zinc-blende BeO: first-principle study”, Fizika Tverdogo Tela, 59:5 (2017), 835; Phys. Solid State, 59:5 (2017), 851–854
\Bibitem{Kah17}
\by L.~Kahal
\paper Half-metallic ferromagnetism and band gap reduction in Cu-doped zinc-blende BeO: first-principle study
\jour Fizika Tverdogo Tela
\yr 2017
\vol 59
\issue 5
\pages 835
\mathnet{http://mi.mathnet.ru/ftt9568}
\crossref{https://doi.org/10.21883/FTT.2017.05.44367.337}
\elib{https://elibrary.ru/item.asp?id=29405076}
\transl
\jour Phys. Solid State
\yr 2017
\vol 59
\issue 5
\pages 851--854
\crossref{https://doi.org/10.1134/S1063783417050158}
Linking options:
https://www.mathnet.ru/eng/ftt9568
https://www.mathnet.ru/eng/ftt/v59/i5/p835
This publication is cited in the following 3 articles:
Mohamed Keteb, Habib Boutaleb, Mostefa Zemouli, Friha Khelfaoui, Kadda Amara, Zoheir Akil, Mama Hamlat, Mohammed Elkeurti, “New half-metallic ferromagnetic oxides XBe3O4 (X=Li and Na)”, Computational Condensed Matter, 31 (2022), e00665
A. Bafekry, M. Faraji, M. M. Fadlallah, D. M. Hoat, A. Bagheri Khatibani, I. Abdolhosseini Sarsari, M. Ghergherehchi, “Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study”, Phys. Chem. Chem. Phys., 23:43 (2021), 24922
Deming Ma, Yanyan Cao, Jinlong Zhang, Yufan Deng, Wei Wang, Enling Li, “Density functional theory study on the properties of Cu-doped GaAs”, Vacuum, 175 (2020), 109252