Influence of Cation Size on the Electronic and Magnetic Structure of M CoO{sub 3} (M = Bi, La) from Ab Initio Calculations

Journal Article · Sat Sep 15 04:00:00 EDT 2018 · Journal of Superconductivity and Novel Magnetism

DOI:https://doi.org/10.1007/S10948-017-4539-X· OSTI ID:22773816

Djebari, M.; Djermouni, M.; Kacimi, S.; Benayad, N. ^[1]

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1. 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, Journal Name: Journal of Superconductivity and Novel Magnetism Journal Issue: 9 Vol. 31; ISSN 1557-1939
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ACCURACY
ANTIFERROMAGNETISM
BISMUTH COMPOUNDS
CATIONS
COBALT OXIDES
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
GROUND STATES
HYBRIDIZATION
LANTHANUM COMPOUNDS
MAGNETIC MOMENTS
PEROVSKITE
TRIGONAL LATTICES