Antiferromagnetic ground state, band structure, and band gap of nickel tellurite using PBE gga+U

Abstract

Perovskite oxides, such as nickel tellurite, have been an interesting subject of research due to their potential applications as magnetoresistive compounds and ionic conductors. The antiferromagnetic nature of nickel tellurite has been established both experimentally and via first-principles investigation from earlier studies. Although the specific type of antiferromagnetic configuration and the band gap of the primitive cell nickel tellurite have previously been determined using standard PBE gga calculations, the strong correlation among nickel's 3d orbital electrons warrant further examination of the magnetic and electronic characteristics of the material using a Hubbard parameter. While the results of our PBE gga+U calculations agree with the previous study predicting a G-type antiferromagnetic ground state for NiTeO₃, it highlighted the larger ground state energy difference among the magnetic configurations. The use of Hubbard parameter (U_{Ni 3d} = 10.0 eV, U_{O 2p} = 2.0 eV) further indicated wider band gaps among the different magnetic configurations of nickel tellurite.