Regular Article

First-principle investigation on electronic structures and magnetic properties of EuNbO₃ phases

¹ Zhangjiagang Campus, Jiangsu University of Science and Technology, Zhangjiagang, 215600, PR China
² National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing, 210093, PR China

^* e-mail: gunjujust@sina.com

Received: 30 March 2018
Received in final form: 21 September 2018
Accepted: 30 November 2018
Published online: 14 January 2019

Abstract

Recently, structure phase transitions were experimentally found in europium niobate (EuNbO₃). Here, we present a density-functional theory (DFT) investigation of structural, electronic and magnetic properties of the experimentally observed three phases of EuNbO₃: orthorhombic (space group Imma), tetragonal (I4/mcm) and cubic (Pmm). The calculated structural parameters and magnetic properties of the ground state are in agreement with available experimental results. The ground states of the orthorhombic and cubic phases are ferromagnetic metals and the tetragonal phase is predicted as an antiferromagnetic metal. Besides, the Eu atom has the magnetic moment of 6.9 μ_B/atom in the EuNbO₃ phases. The present study provides a theoretical approach to understand EuNbO₃ in its different phases.