Structural, Electronic and Mechanical Properties of Perovskite Oxides LaMO3 (M = Mn, Ni) Compounds in the High and Low Symmetric Phases by First Principle Calculation

Oussama Bachir Bouiadjra; Ghouti Merad; Jean Marc Raulot; Hayet Si Abdelkader; Claude Esling

doi:10.4028/www.scientific.net/MSF.941.2300

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Structural, Electronic and Mechanical Properties of Perovskite Oxides LaMO₃ (M = Mn, Ni) Compounds in the High and Low Symmetric Phases by First Principle Calculation
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HomeMaterials Science ForumMaterials Science Forum Vol. 941Structural, Electronic and Mechanical Properties...

Structural, Electronic and Mechanical Properties of Perovskite Oxides LaMO₃ (M = Mn, Ni) Compounds in the High and Low Symmetric Phases by First Principle Calculation

Abstract:

The widely investigated perovskite oxides has attracted for a long time a great interest on the physical properties, in their bulk structures as well as the heterostructures components. The Lanthanum transition metal oxides LaMO₃ (M= Transition metal) is part of, due to their potential use in advanced technology (including superconductivity, magnetoresistance, ionic conductivity, and a multitude of dielectric properties). Despite the broad exploration of the physical properties, we found a considerable lack in the investigation of the mechanical properties of the LaMO₃ compounds. By applying the Density Functional Theory (DFT), we shed light on the structural, electronic, and especially mechanical properties of the experimentally verified phases of The LaMnO₃, and LaNiO₃. We first calculated the structural and electronic properties, then we continue with the single-crystal elastic constants and mechanical properties, where the bulk, shear and Young’s moduli, and the Anisotropy indexes were deduced, in order to remedy the existing gap of the theoretical knowledge about the mechanical behavior of the LaMnO₃, and LaNiO₃compounds.