Influence of Cation Size on the Electronic and Magnetic Structure of M CoO{sub 3} (M = Bi, La) from Ab Initio Calculations
- Université Djillali Liabés de Sidi Bel-Abbés, Laboratoire de Physique Computationnelle des Matériaux (Algeria)
Using the first-principle DFT method and LSDA+ U calculations, we have performed a detailed investigation on the structural and magnetic ground states of strongly correlated M CoO{sub 3} (M= Bi, La) perovskites. Magneticphase stabilities, structural behaviors and electronic properties of both materials have been investigated. LSDA+ U calculations show that the antiferromagnetic (AFM)-C phase in the tetragonal La/BiCoO{sub 3} is energetically more favorable than the other configurations, and both rhombohedral materials are nonmagnetic. All structural data of tetragonal BiCoO{sub 3} and rhombohedral LaCoO{sub 3} compounds are found in excellent agreement with the experiment for U{sub eff}= 6 eV. We have predicted also band gaps and magnetic moments with a good accuracy via the band structure calculations. From the total and partial densities of states, we have shown the important role of O p Co d and Bi/La s-O p hybridizations in both systems.
- OSTI ID:
- 22773816
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 31, Issue 9; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
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