Magnetic transitions of biphenylene network layers induced by external perturbations

Abstract

We present a comprehensive investigation of the magnetic ordering in biphenylene network (BPN) layers, employing density functional theory (DFT) calculations under external perturbations, including uniaxial strains and hole doping. We compute fully relaxed structures, energy bands, and magnetic states by performing DFT calculations augmented with extended Hubbard interactions, encompassing both on-site and inter-site interactions, to accurately capture electron correlations. We emphasize the importance of the extended Hubbard forces by contrasting BPN layers with and without the forces. Our results reveal that in their fully relaxed structures, both BPN monolayer and bilayer are non-magnetic. We exploit external perturbations to induce magnetic ordering. The application of uniaxial strains induces magnetic phase transitions, leading to ferrimagnetic and antiferromagnetic states in BPN monolayer and bilayer, respectively. Additionally, we investigate hole doping as an alternative mechanism for inducing magnetic transitions. Our findings shed light on the tunability of magnetic properties in BPN layers through external perturbations, demonstrating the promise of low-dimensional materials in future spintronics and nanoelectronic applications.