DFT+U studies of triclinic phase of BiNiO3 and La-substituted BiNiO3

• Published in: Computational materials science Vol. 126; pp. 407 - 417
• Main Authors: Pugaczowa-Michalska, M., Kaczkowski, J.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2017
• Subjects: Ab-initio calculations; Antiferromagnetism; Bonding; Crystal structure; Density functional theory; Disproportionation; Electronic structure of compounds; Ground state; Localization; Magnetic structure; Mathematical analysis; Mathematical models; Perovskite oxides; Position (location); Electronic structure of compounds; Density functional theory; Magnetic structure; Perovskite oxides; Ab-initio calculations; Crystal structure
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2016.10.014

[Display omitted] •Structural and electronic properties of bulk and La-doped BiNiO3 were investigated.•The influence of the Hubbard U parameter was checked on both systems.•The best agreement with available experimental data was obtained for U=7eV.•Both bulk and La-doped BiNiO3 have G-AFM magnetic ordering.•La at Bi5+ site has lower energy than at Bi3+ one. We examine the structural and electronic properties of BiNiO3 and La-substituted BiNiO3 of triclinic structure (space group P-1) with the use of DFT+U calculations. Both LSDA+U and GGA+U approaches predict the insulating ground state of BiNiO3 system with G-type antiferromagnetic structure in the range 5<U<8eV. The best agreement with experiment is found for GGA+U with U=7eV. Special attention is paid to changes in the calculated NiONi bond angles in BiNiO3 and La-substituted BiNiO3 imposed by +U correction. The calculated electron localization function qualitatively reveals the charge disproportionation at Bi sites (Bi3+ and Bi5+) in the triclinic phase of BiNiO3. The total energy calculations of La-substituted BiNiO3 in the triclinic phase with La replacing Bi5+ ion show that the G-AFM ordering has the lowest energy for the system containing 25% of La.