研究目的
To investigate the structural, electronic, and mechanical properties of perovskite oxides LaMO3 (M = Mn, Ni) compounds in high and low symmetric phases using first-principles calculations to address the lack of knowledge in mechanical properties.
研究成果
The DFT+U|J calculations successfully provided structural, electronic, and mechanical properties of LaMnO3 and LaNiO3, showing ductile behavior, anisotropy in shear, and agreement with previous studies. The work fills a gap in mechanical property knowledge and suggests further investigations, including heterostructures.
研究不足
The study is computational and relies on DFT approximations; experimental validation is not included. The U and J parameters are fixed, which may not capture all electronic correlations. Only specific phases of LaMnO3 and LaNiO3 are considered.
1:Experimental Design and Method Selection:
Spin-polarized density functional theory (DFT) calculations using the projected augmented wave (PAW) method with GGA-PBEsol functional and DFT+U|J method for on-site Coulomb repulsion. Implemented in Vienna Ab-initio Simulations Package (VASP).
2:Sample Selection and Data Sources:
Computational study of LaMnO3 and LaNiO3 compounds in cubic, orthorhombic, and rhombohedral phases based on crystal structures and Goldschmidt tolerance factor.
3:List of Experimental Equipment and Materials:
No physical equipment; computational software VASP was used.
4:Experimental Procedures and Operational Workflow:
Fully optimized atomic positions, cell volume, and cell shape until Hellmann-Feynman forces < 0.001 eV/? per atom. Calculated density of states (DOS), band structures, elastic constants, and mechanical properties.
5:001 eV/? per atom. Calculated density of states (DOS), band structures, elastic constants, and mechanical properties.
Data Analysis Methods:
5. Data Analysis Methods: Analysis of DOS, band structures, elastic constants (bulk modulus, shear modulus, Young's modulus, anisotropy indexes), and comparison with theoretical and experimental data.
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