Electronic, magnetic and optical properties of the charge-disproportionated YNiO compound calculated using the GGA+ method

• Published in: RSC advances Vol. 14; no. 26; pp. 18291 - 18295
• Main Authors: da Silva, Edjan Alves, de Candido, Samuel Domenech, Abbate, Miguel
• Format: Journal Article
• Published: 07.06.2024
• ISSN: 2046-2069
• DOI: 10.1039/d4ra01908c

The electronic, magnetic and optical properties of YNiO 3 were studied using the GGA+ U method. This compound presents charge disproportionation with two nonequivalent Ni ion sites, namely, Ni1 with Ni (3− δ )+ and Ni2 with Ni (3+ δ )+ . A band-structure calculation was performed for the observed P 2 1 / n monoclinic phase; a 2 × 1 × 2 supercell with 80 atoms was used to reproduce the observed magnetic ordering. The density of states (DOS) calculation clearly showed the bonding differences between the Ni1 and the Ni2 sites; the Ni1 site has a more ionic character, whereas the Ni2 site presents a more covalent character. The band-structure results correspond to an insulator phase with a band gap of about 0.5 eV. The magnetic ordering is antiferromagnetic and the magnetic moments are about 1.24 μ B for Ni1 and around 0.00 μ B for Ni2. The calculated magnetic ordering results are in good agreement with neutron diffraction results. The calculated optical conductivity is similar to previous experimental data. Charge disproportionation in YNiO 3 changes the electronic structure at the Ni1 and Ni2 sites.