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Systematic study of elastic, electronic, and magnetic properties of lanthanum cobaltite oxide

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Abstract

The electronic structure, elastic constants, and magnetic properties of lanthanum cobaltite oxide \(\hbox {La}_{4}\hbox {Co}_{3}\hbox {O}_{9}\) compound, which crystallizes in orthorhombic space group Pnma, are investigated theoretically for the first time using the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory plus Hubbard correction term (DFT \(+\) U). The calculated equilibrium lattice constants and fractional atomic coordinates are in a good agreement with available experimental data. Our result for the formation energy and elastic constants confirms that the predicted \(\hbox {La}_{4}\hbox {Co}_{3}\hbox {O}_{9}\) is mechanically stable. This compound is found to be ductile in nature in accordance with Pugh’s criteria. The anisotropy factors (\({A}_{1})\), (\({A}_{2})\), and (\({A}_{3})\) of \(\hbox {La}_{4}\hbox {Co}_{3}\hbox {O}_{9}\) material are also predicted through the elastic constants. The electronic band structures show metallic behavior; the conductivity is mostly governed by Co-3d and O-2p states. The total magnetic moments of the tetrahedral (\(\hbox {CoO}_{4})\) and octahedral (\(\hbox {CoO}_{6})\) environments are, respectively, 2.502 \(\mu _{B}\) and 2.874 \(\mu _{B}\), which are consistent with the experimental measurements.

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Authors and Affiliations

  1. Centre de Microscopie Electronique, Université Oran1, Oran, Algeria

    R. Rahmani, B. Amrani & K. Driss Khodja

  2. Faculté de physique, Département de génie physique, Université des Sciences et de la Technologie d’Oran- Mohamed- Boudiaf, Oran, Algeria

    R. Rahmani

  3. Unité de physique des dispositifs à semi-conducteurs, Faculté des Sciences, Université El Manar de Tunis, 2092, Tunis, Tunisia

    A. Boukhachem

  4. Centre de Nanosciences et de Nanotechnologies, C2N-Orsay, Université Paris-Sud, 91405, Orsay, France

    P. Aubert

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Correspondence to B. Amrani.

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Rahmani, R., Amrani, B., Driss Khodja, K. et al. Systematic study of elastic, electronic, and magnetic properties of lanthanum cobaltite oxide. J Comput Electron 17, 920–925 (2018). https://doi.org/10.1007/s10825-018-1197-6

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