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تسجيل مستخدم جديدStructural, Electronic and Magnetic Properties of Bulk and Epitaxial LaCoO$_3$ through Diffusion Monte Carlo
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Magnetism in lanthanum cobaltite (LCO, LaCoO$_3$) appears to be strongly dependent on strain, defects, and nanostructuring. LCO on strontium titanate (STO, SrTiO$_3$) is a ferromagnet with an interesting strain relaxation mechanism that yields a lattice modulation. However, the driving force of the ferromagnetism is still controversial. Experiments debate between a vacancy-driven or strain-driven mechanism for the ferromagnetism of epitaxial LCO. We found that a weak lateral modulation of the superstructure is sufficient to promote ferromagnetism. We find that ferromagnetism appears under uniaxial compression and expansion. Although earlier experiments suggest that bulk LCO is nonmagnetic, we find an antiferromagnetic ground state for bulk LCO. We discuss the recent experiments which indicate a more complicated picture for bulk magnetism and a closer agreement with our calculations. Role of defects are also discussed through excited state calculations.
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