DFT Analysis of Ferromagnetism in Zigzag and Armchair CuO Nanosheets

Аннотация

We report the structural, electronic, and magnetic properties of „zigzag" and „armchaii" CuO nanosheets. The density function theory (DFT)-based ab-initio approach has been applied through revised Perdew, Burke, and Emzerhof (rPBE) parameterized spin generalized-gradient approximation (SGGA) + mean-field Hubbard correction (U) exchange-correlation functional. In comparison to the semiconducting bulk CuO, the other forms of CuO nanosheets show metallic behavior and their structural stabilities have been analysed through binding energy estimation.