Eur. Phys. J. Plus (2019) 134: 543
https://doi.org/10.1140/epjp/i2019-12955-8

Regular Article

Unexpected magnetic behavior of Ga doped CuFe_1-xGa_xO₂ delafossite, x = 0.04: First principle calculation and Monte Carlo simulation

¹ Laboratory of Condensed Matter and Interdisciplinary Sciences, Department of Physics (LaMCScI), Faculty of Sciences, University Mohammed V, Rabat, Morocco
² Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, BP. 63 4600, Safi, Morocco
³ Hassan II Academy of Science and Technology, Rabat, Morocco
⁴ Institute of Nanomaterial’s and Nanotechnology, MAScIR, Rabat, Morocco

^* e-mail: rachidmasrour@hotmail.com

Received: 3 January 2019
Accepted: 28 June 2019
Published online: 31 October 2019

Abstract

The structural electronic and magnetic properties of Ga doped delafossite CuFe_0.96Ga_0.04O₂ are investigated using first principle calculations and Monte Carlo simulation. The calculations are based on the density functional theory using the Wien2k package within full potential linearized augmented plane wave method and spin-polarized generalized gradient approximation of the exchange-correlation functional. The simulated results show that an ideal Ga doped delafossite is an antiferromagnetic and the magnetic moments of the iron is about . Furthermore, we have explored the spin coupling interactions up to third nearest neighbors as well the coupling between adjacent layers in order to examine the magnetism and thermodynamical properties. In addition, we have reported the magnetic properties of this element using Monte Carlo simulation. The obtained values of the Néel temperature decrease as the absolute value of the single ion anisotropy increases. This result is in fair agreement with experiment.